Fluacrypyrim
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Fluacrypyrim(F05976) |
| 2D Structure | |
| FRCD ID | F05976 |
| CAS Number | 178813-81-5 |
| PubChem CID | 9954185 |
| Formula | C20H21F3N2O5 |
| IUPAC Name | methyl (E)-3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate |
| InChI Key | MXWAGQASUDSFBG-RVDMUPIBSA-N |
| InChI | InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+ |
| Canonical SMILES | CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2C(=COC)C(=O)OC)C(F)(F)F |
| Isomeric SMILES | CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\OC)/C(=O)OC)C(F)(F)F |
| Synonyms |
UNII-FHJ1L9VJTH
methyl (2E)-2-[2-({[2-(propan-2-yl)oxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate
fluacrypyrim
229977-93-9
FHJ1L9VJTH
CHEBI:38591
178813-81-5
methyl (2E)-2-[2-({[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]-3-methoxyacrylate
Fluacrypyrim [ISO]
Fluacryppyrim
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenyl-beta-methoxyacrylates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyl-beta-methoxyacrylates |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-beta-methoxyacrylate - Styrene - Alkyl aryl ether - Pyrimidine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous ester - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-beta-methoxyacrylates. These are aromatic compounds containing a methyl-3-methoxyacrylate moiety that carries a benzyl group at the C-alpha carbon. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 426.392 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 9 |
| Complexity | 585 |
| Monoisotopic Mass | 426.14 |
| Exact Mass | 426.14 |
| XLogP | 4.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8789 |
| Human Intestinal Absorption | HIA+ | 0.9862 |
| Caco-2 Permeability | Caco2+ | 0.5151 |
| P-glycoprotein Substrate | Non-substrate | 0.6236 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5255 |
| Non-inhibitor | 0.9165 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8442 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8221 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7760 |
| CYP450 2D6 Substrate | Non-substrate | 0.8266 |
| CYP450 3A4 Substrate | Substrate | 0.6485 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6449 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6928 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9312 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8253 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7913 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8832 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9936 |
| Non-inhibitor | 0.8875 | |
| AMES Toxicity | Non AMES toxic | 0.6527 |
| Carcinogens | Non-carcinogens | 0.8857 |
| Fish Toxicity | High FHMT | 0.7841 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9940 |
| Honey Bee Toxicity | High HBT | 0.5111 |
| Biodegradation | Not ready biodegradable | 0.9427 |
| Acute Oral Toxicity | III | 0.5209 |
| Carcinogenicity (Three-class) | Non-required | 0.6171 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9184 | LogS |
| Caco-2 Permeability | 1.4407 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7765 | LD50, mol/kg |
| Fish Toxicity | 0.2671 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9083 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Other Spices | Japan | 0.5ppm | |||
| Passion Fruit | Japan | 2ppm | |||
| Mango | Japan | 2ppm | |||
| Guava | Japan | 2ppm | |||
| Pineapple | Japan | 2ppm | |||
| Avocado | Japan | 2ppm | |||
| Papaya | Japan | 2ppm | |||
| Banana | Japan | 2ppm | |||
| Japanese Persimmon | Japan | 2ppm | |||
| Nectarine | Japan | 2ppm | |||
| Quince | Japan | 2ppm | |||
| Pear | Japan | 2ppm | |||
| Japanese Pear | Japan | 2ppm | |||
| Apple | Japan | 2ppm | |||
| Other Citrus Fruits | Japan | 0.5ppm | |||
| Lime | Japan | 0.5ppm | |||
| Grapefruit | Japan | 0.5ppm | |||
| Orange(Including Navel Orange) | Japan | 0.5ppm | |||
| Lemon | Japan | 0.5ppm | |||
| Citrus Natsudaidai,Whole | Japan | 0.5ppm |