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: | 10 | |
|---|---|---|
| Name: | 1-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1H-1.2.4-Triazole. 1-[2-(2.4-dichlorophenyl)pentyl]- | |
| Labels: | ||
| CAS: | 66246-88-6 | |
| InChi Code: | InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m1/s1 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 1.190825461 |
experimental value |
| 1.0973 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 58.5 |
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 |
|---|---|
| 1.863 |
experimental value |
| 1.464 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -5.56 |
experimental value |
| -6.7437 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.15 |
experimental value |
| 4.671 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.62 |
experimental value |
| 4.5167 |
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 |
|---|---|
| 5.4 |
experimental value |
| 5.134 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |