Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.
Compound
| ID: | 055179-31-2 | |
|---|---|---|
| Name: | 3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| 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 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 0.699 |
experimental value |
| 0.55 |
Eq1: Model for aqueous solubility (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 127 |
experimental value |
| 110.14 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 4.16 |
experimental value |
| 3.84 |
Eq2: Model for octanol/water partition coefficient (Training set) |