Fluazifop-Butyl
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Basic Info
| Common Name | Fluazifop-Butyl(F05069) |
| 2D Structure | |
| Description | Fluazifop-butyl is an aryloxyphenoxypropionic herbicide used for postemergence control of annual and perennial grass weeds. This substance is a derivative of fluazifop. Fluazifop-butyl is a different compound than either fluazifop or fluazifop-p-butyl. Both the chemical structures and the toxicities of these compounds are different. Fluazifop-p-butyl formulations can contain some fluazifop-butyl. |
| FRCD ID | F05069 |
| CAS Number | 69806-50-4 |
| PubChem CID | 50897 |
| Formula | C19H20F3NO4 |
| IUPAC Name | butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate |
| InChI Key | VAIZTNZGPYBOGF-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 |
| Canonical SMILES | CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F |
| Isomeric SMILES | CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F |
| Synonyms |
FLUAZIFOP-BUTYL
Hache uno super
Fluazifop butyl
Fusilade
Halokon
Onecide
69806-50-4
Onecide EC
Fusilade 4E
Caswell No. 460C
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenoxypropionic acid esters |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-phenoxypropionic acid ester - Diaryl ether - Phenoxyacetate - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenoxypropionic acid esters. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid ester. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 383.367 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Complexity | 453 |
| Monoisotopic Mass | 383.134 |
| Exact Mass | 383.134 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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+ | 0.9919 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.5697 |
| P-glycoprotein Substrate | Non-substrate | 0.6035 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8593 |
| Non-inhibitor | 0.9065 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8283 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7397 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8513 |
| CYP450 2D6 Substrate | Non-substrate | 0.7595 |
| CYP450 3A4 Substrate | Substrate | 0.6911 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6441 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6212 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9008 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6066 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7670 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7481 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9975 |
| Non-inhibitor | 0.7259 | |
| AMES Toxicity | Non AMES toxic | 0.7116 |
| Carcinogens | Non-carcinogens | 0.9142 |
| Fish Toxicity | High FHMT | 0.5442 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | Low HBT | 0.5305 |
| Biodegradation | Not ready biodegradable | 0.9357 |
| Acute Oral Toxicity | III | 0.7715 |
| Carcinogenicity (Three-class) | Non-required | 0.5717 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2095 | LogS |
| Caco-2 Permeability | 1.0182 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1665 | LD50, mol/kg |
| Fish Toxicity | 0.4189 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9541 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rhubarb | Australia | 0.02mg/kg | |||
| Carlic | Australia | 0.05mg/kg | |||
| Avocado | Australia | 0.02mg/kg | |||
| Tomato | Australia | 0.1mg/kg | |||
| Simazine | Australia | 0.1mg/kg | |||
| Citrus Fruits | Australia | 0.02mg/kg | |||
| Olive | Australia | 0. 05mg/kg | |||
| Carrots | Australia | 0.1mg/kg | |||
| Welsh | Australia | 0.5mg/kg | |||
| Chicory | Australia | 0.05mg/kg | |||
| Coffee Bean | Australia | 1mg/kg | |||
| Potato | Australia | 0.05mg/kg | |||
| Celery | Australia | 0.02mg/kg | |||
| Leaf Lettuce | Australia | 0.05mg/kg | |||
| Hop | Australia | 0.05mg/kg | |||
| Sweet Pepper | Australia | 0.02mg/kg | |||
| Bananas | Australia | 0.02mg/kg | |||
| Lupins | Australia | 0.1mg/kg | |||
| Welsh Onion | Korea | 0.2ppm | |||
| Soya Bean | Korea | 1ppm |