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: | 14 | |
|---|---|---|
| Name: | (1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Diniconazole | |
| Labels: | ||
| CAS: | 83657-24-3 | |
| InChi Code: | InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6-/t14-/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.3 |
experimental value |
| 3.8211 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 148.5 |
experimental value |
| 127.7729 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.602 |
experimental value |
| 1.1762 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.64 |
experimental value |
| 4.5437 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.31 |
experimental value |
| 4.7865 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |