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: | 112143-82-5 | |
|---|---|---|
| Name: | ethyl 2-[[5-tert-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 112143-82-5 | |
| InChi Code: | InChI=1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.636 |
experimental value |
| 2.68 |
Eq1: Model for aqueous solubility (Training set) |
logVP: Vapour pressure as logVP [mm Hg]
| Value | Source or prediction |
|---|---|
| -6.92 |
experimental value |
| -8.06 |
Eq3: Model for vapor pressure (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 53 |
experimental value |
| 82.84 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 2.69 |
experimental value |
| 3.2 |
Eq2: Model for octanol/water partition coefficient (Training set) |