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: | 137 | |
|---|---|---|
| Name: | N,N-diethyl-3-(2,4,6-trimethylbenzenesulfonyl)-1H-1,2,4-triazole-1-carboxamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Cafenstrole | |
| Labels: | ||
| CAS: | 125306-83-4 | |
| InChi Code: | InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 3.21 |
experimental value |
| 2.7815 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 115 |
experimental value |
| 76.781 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0.398 |
experimental value |
| 1.1953 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -10.65 |
experimental value |
| -8.6329 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |