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: | 18 | |
|---|---|---|
| Name: | N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Flumetsulam | |
| Labels: | ||
| CAS: | 98967-40-9 | |
| InChi Code: | InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 252 |
experimental value |
| 250.5287 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.69 |
experimental value |
| 2.2453 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -11.56 |
experimental value |
| -12.4977 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.11 |
experimental value |
| 3.5393 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.04 |
experimental value |
| 3.6462 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |