Silafluofen
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Basic Info
| Common Name | Silafluofen(F05748) |
| 2D Structure | |
| FRCD ID | F05748 |
| CAS Number | 105024-66-6 |
| PubChem CID | 92430 |
| Formula | C25H29FO2Si |
| IUPAC Name | (4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane |
| InChI Key | HPYNBECUCCGGPA-UHFFFAOYSA-N |
| InChI | InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3 |
| Canonical SMILES | CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3 |
| Isomeric SMILES | CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3 |
| Synonyms |
CHEBI:39393
(4-Ethoxyphenyl)(3-(4-fluoro-3-phenoxyphenyl)propyl)dimethylsilane
Silafluofen
105024-66-6
UNII-F4SX221ILG
F4SX221ILG
(4-ethoxyphenyl)-[3-(4-fluoro-3-phenoxyphenyl)propyl]-dimethylsilane
(4-ethoxyphenyl)[3-(4-fluoro-3-phenoxyphenyl)propyl]dimethylsilane
Silafluofen [ISO]
Eflusilanat
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylether - Diaryl ether - Phenoxy compound - Phenol ether - Alkyl aryl ether - Alkylarylsilane - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic metalloid salt - Ether - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Alkylsilane - Organosilicon compound - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 408.588 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Complexity | 458 |
| Monoisotopic Mass | 408.192 |
| Exact Mass | 408.192 |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| 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+ | 0.9648 |
| Human Intestinal Absorption | HIA+ | 0.9635 |
| Caco-2 Permeability | Caco2+ | 0.6772 |
| P-glycoprotein Substrate | Substrate | 0.6247 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6062 |
| Inhibitor | 0.5874 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6450 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7999 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8219 |
| CYP450 2D6 Substrate | Non-substrate | 0.6943 |
| CYP450 3A4 Substrate | Substrate | 0.6905 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6033 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6561 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7285 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9358 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5220 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8504 |
| Inhibitor | 0.6832 | |
| AMES Toxicity | Non AMES toxic | 0.8111 |
| Carcinogens | Non-carcinogens | 0.6068 |
| Fish Toxicity | High FHMT | 0.9616 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9792 |
| Honey Bee Toxicity | High HBT | 0.6329 |
| Biodegradation | Not ready biodegradable | 0.9841 |
| Acute Oral Toxicity | III | 0.5620 |
| Carcinogenicity (Three-class) | Non-required | 0.5562 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1267 | LogS |
| Caco-2 Permeability | 1.4718 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4509 | LD50, mol/kg |
| Fish Toxicity | 0.6658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1843 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Kiwifruit | Japan | 0.05ppm | |||
| Grape | Japan | 0.05ppm | |||
| Lettuce(Including Cos Lettuce And Leaf Lettuce) | Japan | 0.05ppm | |||
| Broccoli | Japan | 0.05ppm | |||
| Komatsuna(Japanese Mustard Spinach) | Japan | 0.05ppm | |||
| Other Herbs | Japan | 2ppm | |||
| Hop | Japan | 0.05ppm | |||
| Cacao Beans | Japan | 0.05ppm | |||
| Coffee Beans | Japan | 0.05ppm | |||
| Other Nuts | Japan | 0.05ppm | |||
| Walnut | Japan | 0.05ppm | |||
| Almond | Japan | 0.05ppm | |||
| Pecan | Japan | 0.05ppm | |||
| Chestnut | Japan | 0.05ppm | |||
| Ginkgo Nut | Japan | 0.05ppm | |||
| Other Oil Seeds | Japan | 0.05ppm | |||
| Cotton Seeds | Japan | 0.05ppm | |||
| Safflower Seeds | Japan | 0.05ppm | |||
| Sesame Seeds | Japan | 0.05ppm | |||
| Sunflower Seeds | Japan | 0.05ppm |