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: | 1016 | |
|---|---|---|
| Name: | (4-bromo-2,5-dichlorophenoxy)-methoxy-phenyl-sulfanylidenephosphorane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Leptophos | |
| Labels: | ||
| CAS: | 21609-90-5 | |
| InChi Code: | InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3/t19-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.24 |
experimental value |
| 4.9081 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.260825461 |
experimental value |
| 1.431 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |