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: | 147 | |
|---|---|---|
| Name: | 1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Flupoxam | |
| Labels: | ||
| CAS: | 119126-15-7 | |
| InChi Code: | InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30) |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 146 |
experimental value |
| 144.4795 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 0.512 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -6.82 |
experimental value |
| -7.0364 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7057943 | US EPA CompTox Dashboard |