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: | 148 | |
|---|---|---|
| Name: | methyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Cloransulam-methyl | |
| Labels: | ||
| CAS: | 147150-35-4 | |
| InChi Code: | InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3 |
Properties
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 217 |
experimental value |
| 226.0899 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.204 |
experimental value |
| 1.2388 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.7 |
experimental value |
| 4.0746 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |