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: | 6 | |
|---|---|---|
| Name: | (1R,2S)-1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bitertanol | |
| Labels: | ||
| CAS: | 55179-31-2 | |
| InChi Code: | InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3/t18-,19-/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 4.16 |
experimental value |
| 4.2318 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 127 |
experimental value |
| 155.7115 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.699 |
experimental value |
| 0.2518 |
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 |
|---|---|
| 4.88 |
experimental value |
| 5.1322 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |