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: | 13 | |
|---|---|---|
| Name: | (1Z,3S)-1-(4-chlorophenyl)-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: Uniconazole-P | |
| Labels: | ||
| CAS: | 83657-17-4 | |
| InChi Code: | InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8-/t14-/m1/s1 |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 153 |
experimental value |
| 131.8636 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.925 |
experimental value |
| 1.4188 |
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 |
|---|---|
| 4.47 |
experimental value |
| 4.4661 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |