Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1070 | |
|---|---|---|
| Name: | (R)-cyano(3-phenoxyphenyl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fenvalerate | |
| Labels: | ||
| CAS: | 51630-58-1 | |
| InChi Code: | InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 8.45 |
experimental value |
| 7.6857 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.37 |
experimental value |
| 4.9752 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.690825461 |
experimental value |
| 0.6691 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |