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: | 925 | |
|---|---|---|
| Name: | ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidenephosphorane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: O-Ethyl-o-(p-nitrophenol phenyl)-phosphonothioate The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 2104-64-5 | |
| InChi Code: | InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3/t20-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 6.61 |
experimental value |
| 5.7284 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.12 |
experimental value |
| 4.2119 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.015825461 |
experimental value |
| 0.2534 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |