Carfentrazone-Ethyl
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Basic Info
| Common Name | Carfentrazone-Ethyl(F05038) |
| 2D Structure | |
| Description | Carfentrazone-ethyl is a contact herbicide used to control broadleaf and sedge weeds in cereals. The mode of action of carfentrazone-ethyl is the disruption of membranes by inhibiting the action of protoporphyrinogen oxidase, causing cell death. Carfentrazone is non-selective, and can be used for complete vegetation control, as well as as a desiccant and a defoliant in some crops. |
| FRCD ID | F05038 |
| CAS Number | 128639-02-1 |
| PubChem CID | 86222 |
| Formula | C15H14Cl2F3N3O3 |
| IUPAC Name | ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate |
| InChI Key | MLKCGVHIFJBRCD-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 |
| Canonical SMILES | CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl |
| Isomeric SMILES | CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl |
| Synonyms |
Kuaimieling
Carfentrazone-ethyl [ISO:BSI]
Carfentrazone-ethyl
Aurora
128639-02-1
Spotlight
Spotlight 24EC
Aurora (pesticide)
Aurora 50WG
Affinity
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,4-triazoles |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,4-triazole - Chlorobenzene - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Heteroaromatic compound - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organofluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 412.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Complexity | 582 |
| Monoisotopic Mass | 411.036 |
| Exact Mass | 411.036 |
| XLogP | 4 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9709 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5404 |
| P-glycoprotein Substrate | Non-substrate | 0.8164 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8690 |
| Non-inhibitor | 0.9061 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9120 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7333 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7979 |
| CYP450 2D6 Substrate | Non-substrate | 0.8462 |
| CYP450 3A4 Substrate | Non-substrate | 0.5372 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6634 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6878 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9374 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5138 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8872 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6862 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8756 |
| Non-inhibitor | 0.8482 | |
| AMES Toxicity | Non AMES toxic | 0.5369 |
| Carcinogens | Non-carcinogens | 0.6935 |
| Fish Toxicity | High FHMT | 0.9978 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9839 |
| Honey Bee Toxicity | Low HBT | 0.8897 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.7332 |
| Carcinogenicity (Three-class) | Non-required | 0.5562 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2720 | LogS |
| Caco-2 Permeability | 1.1614 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4090 | LD50, mol/kg |
| Fish Toxicity | 1.1836 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5714 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Kale | Japan | 0.1ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.1ppm | |||
| Shelled Molluscas | Japan | 0.3ppm | |||
| Other Fish | Japan | 0.3ppm | |||
| Perciformes | Japan | 0.3ppm | |||
| Anguilliformes | Japan | 0.3ppm | |||
| Salmoniformes | Japan | 0.3ppm | |||
| Other Poultry,Eggs | Japan | 0.05ppm | |||
| Chicken,Eggs | Japan | 0.05ppm | |||
| Other Poultry Animals,Edible Offal | Japan | 0.05ppm | |||
| Chicken,Edible Offal | Japan | 0.05ppm | |||
| Other Poultry Animals,Kidney | Japan | 0.05ppm | |||
| Chicken,Kidney | Japan | 0.05ppm | |||
| Other Poultry Animals,Liver | Japan | 0.05ppm | |||
| Chicken,Liver | Japan | 0.05ppm | |||
| Other Poultry Animals,Fat | Japan | 0.05ppm | |||
| Chicken,Fat | Japan | 0.05ppm | |||
| Other Poultry Animals,Muscle | Japan | 0.05ppm | |||
| Chicken,Muscle | Japan | 0.05ppm | |||
| Milk | Japan | 0.04ppm |