Pyraflufen-Ethyl
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Basic Info
| Common Name | Pyraflufen-Ethyl(F05436) |
| 2D Structure | |
| Description | Pyraflufen-ethyl is a herbicide used to control broad-leaved weeds and grasses in crops being selective with contact action. |
| FRCD ID | F05436 |
| CAS Number | 129630-19-9 |
| PubChem CID | 182951 |
| Formula | C15H13Cl2F3N2O4 |
| IUPAC Name | ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate |
| InChI Key | APTZNLHMIGJTEW-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 |
| Canonical SMILES | CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl |
| Isomeric SMILES | CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl |
| Synonyms |
Ethyl [2-chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxy]acetate
Pyraflufen-ethyl
129630-19-9
UNII-XOC9Q2DLMI
Pyraflufen-ethyl [ISO:BSI]
XOC9Q2DLMI
CHEBI:81828
ethyl {2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate
ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
Thunderbolt
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxyacetate - Phenylpyrazole - Phenol ether - Phenoxy compound - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Aryl fluoride - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 413.174 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Complexity | 480 |
| Monoisotopic Mass | 412.02 |
| Exact Mass | 412.02 |
| XLogP | 4.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9549 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5297 |
| P-glycoprotein Substrate | Non-substrate | 0.7844 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8497 |
| Non-inhibitor | 0.8817 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8757 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7831 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8393 |
| CYP450 2D6 Substrate | Non-substrate | 0.8244 |
| CYP450 3A4 Substrate | Substrate | 0.6652 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6478 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6708 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8470 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8673 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8798 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8090 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9786 |
| Non-inhibitor | 0.6620 | |
| AMES Toxicity | Non AMES toxic | 0.6278 |
| Carcinogens | Non-carcinogens | 0.7773 |
| Fish Toxicity | High FHMT | 0.9931 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9633 |
| Honey Bee Toxicity | Low HBT | 0.8426 |
| Biodegradation | Not ready biodegradable | 0.9956 |
| Acute Oral Toxicity | III | 0.6714 |
| Carcinogenicity (Three-class) | Non-required | 0.4972 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4153 | LogS |
| Caco-2 Permeability | 0.9528 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6651 | LD50, mol/kg |
| Fish Toxicity | 1.1410 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5083 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Barley | Britain | 0.02mg/kg | |||
| Rye | Britain | 0.02mg/kg | |||
| Wheat | Britain | 0.02mg/kg | |||
| Hop | Britain | 0.05mg/kg | |||
| Tea | Britain | 0.05mg/kg | |||
| Ware Potatoes | Britain | 0.02mg/kg | |||
| Early Potatoes | Britain | 0.02mg/kg | |||
| Other Oilseeds | Britain | 0.05mg/kg | |||
| Hemp Seed | Britain | 0.05mg/kg | |||
| Cotton Seed | Britain | 0.05mg/kg | |||
| Mustard Seed | Britain | 0.05mg/kg | |||
| Soya Bean | Britain | 0.05mg/kg | |||
| Rape Seed | Britain | 0.05mg/kg | |||
| Sunflower Seed | Britain | 0.05mg/kg | |||
| Sesame Seed | Britain | 0.05mg/kg | |||
| Poppy Seed | Britain | 0.05mg/kg | |||
| Peanuts | Britain | 0.05mg/kg | |||
| Linseed | Britain | 0.05mg/kg | |||
| Other Pulses | Britain | 0.02mg/kg | |||
| Lupins | Britain | 0.02mg/kg |