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: | 7 | |
|---|---|---|
| Name: | (1R,2S)-1-(4-chlorophenoxy)-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: Triadimenol | |
| Labels: | ||
| CAS: | 55219-65-3 | |
| InChi Code: | InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3/t12-,13-/m1/s1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 2.9 |
experimental value |
| 3.353 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 124 |
experimental value |
| 134.7686 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.079 |
experimental value |
| 1.7712 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -9.51 |
experimental value |
| -8.2822 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.49 |
experimental value |
| 4.6901 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.76 |
experimental value |
| 4.2491 |
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 |
|---|---|
| 4.32 |
experimental value |
| 4.5753 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |