Propetamphos
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Basic Info
| Common Name | Propetamphos(F05914) |
| 2D Structure | |
| FRCD ID | F05914 |
| CAS Number | 58995-37-2 |
| PubChem CID | 5372405 |
| Formula | C10H20NO4PS |
| IUPAC Name | propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate |
| InChI Key | BZNDWPRGXNILMS-VQHVLOKHSA-N |
| InChI | InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+ |
| Canonical SMILES | CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C |
| Isomeric SMILES | CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C |
| Synonyms |
PROPETAMPHOS
(E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate
31218-83-4
CHEBI:38864
1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate
W-110796
propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
propan-2-yl (2E)-3-{[(ethylamino)(methoxy)phosphorothioyl]oxy}but-2-enoate
O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate
58995-37-2
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Thiophosphoric acid ester - Organic thiophosphoric acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 281.307 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 330 |
| Monoisotopic Mass | 281.085 |
| Exact Mass | 281.085 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9021 |
| Human Intestinal Absorption | HIA+ | 0.9830 |
| Caco-2 Permeability | Caco2- | 0.5561 |
| P-glycoprotein Substrate | Non-substrate | 0.8464 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5690 |
| Non-inhibitor | 0.9347 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9456 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6461 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8698 |
| CYP450 2D6 Substrate | Non-substrate | 0.8210 |
| CYP450 3A4 Substrate | Non-substrate | 0.5350 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6544 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6468 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8858 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5910 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8541 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6067 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9394 |
| Non-inhibitor | 0.8832 | |
| AMES Toxicity | Non AMES toxic | 0.6896 |
| Carcinogens | Carcinogens | 0.5802 |
| Fish Toxicity | High FHMT | 0.8799 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9024 |
| Honey Bee Toxicity | High HBT | 0.9256 |
| Biodegradation | Not ready biodegradable | 0.7002 |
| Acute Oral Toxicity | II | 0.7401 |
| Carcinogenicity (Three-class) | Non-required | 0.5875 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3475 | LogS |
| Caco-2 Permeability | 0.5381 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.6851 | LD50, mol/kg |
| Fish Toxicity | 1.4410 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1690 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Edible Offal | Japan | 0.01ppm | |||
| Cattle,Edible Offal | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Kidney | Japan | 0.01ppm | |||
| Cattle,Kidney | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Liver | Japan | 0.01ppm | |||
| Cattle,Liver | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Fat | Japan | 0.01ppm | |||
| Cattle,Fat | Japan | 0.02ppm | |||
| Other Terrestrial Mammals,Muscle | Japan | 0.01ppm | |||
| Cattle,Muscle | Japan | 0.02ppm | |||
| All Food Commodities In Food Handling Establishments Where Food Products Are Held, Processed Or Prepared | Canada | 0.1mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Determination of solid-liquid partition coefficients (K(d)) for diazinon, propetamphos and cis-permethrin: implications for sheep dip disposal. | Sci Total Environ | 2004 Aug 15 | 15262167 |