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: | 1028 | |
|---|---|---|
| Name: | bis(propan-2-yl) (benzylsulfanyl)phosphonate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phosphorothioic acid. O.O-Bis(1-methylethyl)S-(phenylmethyl)ester | |
| Labels: | ||
| CAS: | 26087-47-8 | |
| InChi Code: | InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.4 |
experimental value |
| 2.7655 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.200841209 |
experimental value |
| -0.6166 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |