3,5-Dimethylphenyl Methylcarbamate
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Basic Info
| Common Name | 3,5-Dimethylphenyl Methylcarbamate(F03937) |
| 2D Structure | |
| Description | 3,5-Dimethylphenyl methylcarbamate is a carbamate pesticide. 3,5-Dimethylphenyl methylcarbamate is an Agricultural insecticide, particularly for rice and tea. 3,5-Dimethylphenyl methylcarbamate belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group. |
| FRCD ID | F03937 |
| CAS Number | 2655-14-3 |
| PubChem CID | 17563 |
| Formula | C10H13NO2 |
| IUPAC Name | (3,5-dimethylphenyl) N-methylcarbamate |
| InChI Key | CVQODEWAPZVVBU-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12) |
| Canonical SMILES | CC1=CC(=CC(=C1)OC(=O)NC)C |
| Isomeric SMILES | CC1=CC(=CC(=C1)OC(=O)NC)C |
| Synonyms |
3,5-Dimethylphenyl N-methylcarbamate
Cosban
Maqbarl
Macbal
3,5-XYLYL METHYLCARBAMATE
XMC (pesticide)
3,5-Dimethylphenyl Methylcarbamate
Carbaron
3,5-Xylyl N-methylcarbamate
Maqbal
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenyl methylcarbamates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyl methylcarbamates |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenyl methylcarbamate - Phenoxy compound - M-xylene - Xylene - Carbamic acid ester - Carbonic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 179.219 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 172 |
| Monoisotopic Mass | 179.095 |
| Exact Mass | 179.095 |
| XLogP | 2.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9657 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7735 |
| P-glycoprotein Substrate | Non-substrate | 0.8624 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9523 |
| Non-inhibitor | 0.9552 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7356 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7662 |
| CYP450 2D6 Substrate | Substrate | 0.8455 |
| CYP450 3A4 Substrate | Substrate | 0.5505 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5831 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9102 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9370 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9104 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8364 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9328 |
| Non-inhibitor | 0.9639 | |
| AMES Toxicity | AMES toxic | 0.5251 |
| Carcinogens | Non-carcinogens | 0.8369 |
| Fish Toxicity | High FHMT | 0.7069 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9714 |
| Honey Bee Toxicity | High HBT | 0.8690 |
| Biodegradation | Not ready biodegradable | 0.7723 |
| Acute Oral Toxicity | II | 0.7706 |
| Carcinogenicity (Three-class) | Non-required | 0.5404 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5176 | LogS |
| Caco-2 Permeability | 1.6780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8956 | LD50, mol/kg |
| Fish Toxicity | 1.6884 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1739 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Ginkgo Nut | Japan | 0.2ppm | |||
| Other Spices | Japan | 0.2ppm | |||
| Tea | Japan | 10ppm | |||
| Other Nuts | Japan | 0.2ppm | |||
| Walnut | Japan | 0.2ppm | |||
| Almond | Japan | 0.2ppm | |||
| Pecan | Japan | 0.2ppm | |||
| Chestnut | Japan | 0.2ppm | |||
| Other Oil Seeds | Japan | 0.2ppm | |||
| Rapeseeds | Japan | 0.2ppm | |||
| Cotton Seeds | Japan | 0.2ppm | |||
| Safflower Seeds | Japan | 0.2ppm | |||
| Sesame Seeds | Japan | 0.2ppm | |||
| Sunflower Seeds | Japan | 0.2ppm | |||
| Other Fruits | Japan | 0.2ppm | |||
| Date | Japan | 0.2ppm | |||
| Passion Fruit | Japan | 0.2ppm | |||
| Mango | Japan | 0.2ppm | |||
| Guava | Japan | 0.2ppm | |||
| Pineapple | Japan | 0.2ppm |