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: | 1 | |
|---|---|---|
| Name: | 2,3-dihydro-1H-1,2,4-triazol-3-imine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Amitrole | |
| Labels: | ||
| CAS: | 61-82-5 | |
| InChi Code: | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.64 |
experimental value |
| 0.9187 |
Tab2.Model_2: logKoc (Training set) |
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| -0.86 |
experimental value |
| -0.5551 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 159 |
experimental value |
| 185.7913 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 5.447 |
experimental value |
| 5.2474 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -6.36 |
experimental value |
| -6.521 |
Tab2.Model_20: (B)TAZ vapor pressure (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.14 |
experimental value |
| 3.1345 |
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 |
|---|---|
| 1.92 |
experimental value |
| 2.576 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |