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: | 139528-85-1 | |
|---|---|---|
| Name: | N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 139528-85-1 | |
| InChi Code: | InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.301 |
experimental value |
| 1.61 |
Eq1: Model for aqueous solubility (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 211 |
experimental value |
| 226.45 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 3.08 |
experimental value |
| 1.98 |
Eq2: Model for octanol/water partition coefficient (Training set) |