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: | 1027 | |
|---|---|---|
| Name: | propan-2-yl 2-{[(S)-ethoxy[(propan-2-yl)amino]sulfanylidene-λ⁵-phosphanyl]oxy}benzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Isofenphos | |
| Labels: | ||
| CAS: | 25311-71-1 | |
| InChi Code: | InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/t21-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.76 |
experimental value |
| 3.4156 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.513174539 |
experimental value |
| -0.5289 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |