Fenpropimorph
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Basic Info
| Common Name | Fenpropimorph(F05634) |
| 2D Structure | |
| Description | Fenpropimorph is an Agricultural fungicide used against powdery mildews on sugar beet, beans and leeks Fenpropimorph has been shown to exhibit anti-fungal function (A7935). |
| FRCD ID | F05634 |
| CAS Number | 67306-03-0 and 67564-91-4 |
| PubChem CID | 91695 |
| Formula | C20H33NO |
| IUPAC Name | 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine |
| InChI Key | RYAUSSKQMZRMAI-UHFFFAOYSA-N |
| InChI | InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3 |
| Canonical SMILES | CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C |
| Isomeric SMILES | CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C |
| Synonyms |
Mistral T
4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine
Fenpropimorph
Mildofix
Funbas
67306-03-0
Corbel
Mistral
Fenpropemorph
BAS 421F
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpropane - Aralkylamine - Morpholine - Oxazinane - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Ether - Dialkyl ether - Azacycle - Oxacycle - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 303.49 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 317 |
| Monoisotopic Mass | 303.256 |
| Exact Mass | 303.256 |
| XLogP | 5.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9625 |
| Human Intestinal Absorption | HIA+ | 0.9902 |
| Caco-2 Permeability | Caco2+ | 0.6863 |
| P-glycoprotein Substrate | Substrate | 0.6051 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6069 |
| Non-inhibitor | 0.6501 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6192 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4718 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8649 |
| CYP450 2D6 Substrate | Non-substrate | 0.6894 |
| CYP450 3A4 Substrate | Substrate | 0.5896 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7169 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9016 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7292 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6217 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6171 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5938 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6458 |
| Non-inhibitor | 0.5419 | |
| AMES Toxicity | Non AMES toxic | 0.7752 |
| Carcinogens | Non-carcinogens | 0.7353 |
| Fish Toxicity | Low FHMT | 0.6576 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7825 |
| Honey Bee Toxicity | Low HBT | 0.6298 |
| Biodegradation | Not ready biodegradable | 0.9826 |
| Acute Oral Toxicity | III | 0.8020 |
| Carcinogenicity (Three-class) | Non-required | 0.5635 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3827 | LogS |
| Caco-2 Permeability | 1.4246 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9999 | LD50, mol/kg |
| Fish Toxicity | 1.7507 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5830 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Kyona | Japan | 0.05ppm | |||
| Muscle | 1011010 | European Union | 0.02 | 23/08/2017 | |
| Edible offals (other than liver and kidney) | 1011050 | European Union | 0.3 | 23/08/2017 | |
| (f) poultry (Bobwhite quail, Chicken (including silkie chicken), Collared Dove, Duck, Geese, Green peafowl, Guinea fowl, Japanese quail, Muskovy duck, Mute swan, Partridge, Peafowl, Pheasant, Pigeo... | 1016000 | European Union | 0.01* | 23/08/2017 | |
| Cattle (Species listed with code numbers 1012000-xxx,) | 1020010 | European Union | 0.015 | 23/08/2017 | |
| Amphibians and Reptiles (Crocodiles, Frog legs, Snakes, Turtles, Other Amphibians and Reptiles, Other frog legs from frogs not belonging to the genus Rana,) | 1050000 | European Union | 0.01* | 23/08/2017 | |
| Citrus fruits | 0110000 | European Union | 0.01* | 23/08/2017 | |
| Grapefruits (Natsudaidais, Shaddocks/pomelos, Sweeties/oroblancos, Tangelolos, Tangelos (except minneolas)/Ugli®, Other hybrids of Citrus paradisi, not elsewhere mentioned,) | 0110010 | European Union | 0.01* | 23/08/2017 | |
| Oranges (Bergamots, Bitter oranges/sour oranges, Blood oranges, Cara caras, Chinottos, Trifoliate oranges, Other hybrids of Citrus sinensis, not elsewhere mentioned,) | 0110020 | European Union | 0.01* | 23/08/2017 | |
| Lemons (Buddha's hands/Buddha's fingers, Citrons,) | 0110030 | European Union | 0.01* | 23/08/2017 | |
| Limes (Indian sweet limes/Palestine sweet limes, Kaffir limes, Sweet limes/mosambis, Tahiti limes, Limequats,) | 0110040 | European Union | 0.01* | 23/08/2017 | |
| Mandarins (Calamondins, Clementines, Cleopatra mandarins, Minneolas, Satsumas/clausellinas, Tangerines/dancy mandarins, Tangors, Other hybrids of Citrus reticulata, not elsewhere mentioned,) | 0110050 | European Union | 0.01* | 23/08/2017 | |
| Others (2) | 0110990 | European Union | 0.01* | 23/08/2017 | |
| Tree nuts | 0120000 | European Union | 0.01* | 23/08/2017 | |
| Almonds (Apricot kernels, Bitter almonds, Canarium nuts/galip nuts, Pili nuts, Okari nuts,) | 0120010 | European Union | 0.01* | 23/08/2017 | |
| Brazil nuts | 0120020 | European Union | 0.01* | 23/08/2017 | |
| Cashew nuts | 0120030 | European Union | 0.01* | 23/08/2017 | |
| Chestnuts | 0120040 | European Union | 0.01* | 23/08/2017 | |
| Coconuts (Areca nuts/betel nuts,) | 0120050 | European Union | 0.01* | 23/08/2017 | |
| Hazelnuts/cobnuts (Acorns, Filberts,) | 0120060 | European Union | 0.01* | 23/08/2017 |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| A novel method for the determination of some pesticides in vegetable oils basedon dissociation extraction followed by gas chromatography-mass spectrometry. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2016Aug | 27382960 |
| Stereoselective Metabolism of the Sterol Biosynthesis Inhibitor FungicidesFenpropidin, Fenpropimorph, and Spiroxamine in Grapes, Sugar Beets, and Wheat. | J Agric Food Chem | 2016 Jul 6 | 27248479 |
| Influence of adjuvants on the dissipation of fenpropimorph, pyrimethanil,chlorpyrifos and lindane on the solid/gas interface. | Chemosphere | 2015 Nov | 26133697 |
| Untargeted profiling of pesticide metabolites by LC-HRMS: an exposomics tool for human exposure evaluation. | Anal Bioanal Chem | 2014 Feb | 23892877 |
| Effect of fenpropimorph, prochloraz and tebuconazole on growth and production of T-2 and HT-2 toxins by Fusarium langsethiae in oat-based medium. | Int J Food Microbiol | 2011 Dec 15 | 22015243 |
| Factors influencing degradation of pesticides in soil. | J Agric Food Chem | 2007 May 30 | 17488087 |
| Prediction of the adsorption of ionizable pesticides in soils. | J Agric Food Chem | 2007 Mar 21 | 17295514 |
| Inhibition of the sterol pathway in leek seedlings impairs phosphatidylserine andglucosylceramide synthesis but triggers an accumulation of triacylglycerols. | Biochim Biophys Acta | 2002 Aug 8 | 12176396 |
| Effect of some sterol-biosynthesis-inhibiting fungicides on the biosynthesis ofpolyisoprenoid compounds in barley seedings. | Steroids | 1989 Mar-May | 2799851 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Binds and transactivates the retinoic acid response elements that control expression of the retinoic acid receptor beta 2 and alcohol dehydrogenase 3 genes. Transactivates both the phenobarbital responsive element module of the human CYP2B6 gene and the CYP3A4 xenobiotic response element.
- Gene Name:
- NR1I3
- Uniprot ID:
- Q14994
- Molecular Weight:
- 39942.145 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]