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: | 66 | |
|---|---|---|
| Name: | (R)-(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fenarimol | |
| Labels: | ||
| CAS: | 60168-88-9 | |
| InChi Code: | InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.95 |
experimental value |
| 3.8479 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.570825461 |
experimental value |
| 0.3605 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.69 |
experimental value |
| 4.8579 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |