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: | 99 | |
|---|---|---|
| Name: | 1H-1,2,3-benzotriazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1H-Benzotriazole | |
| Labels: | ||
| CAS: | 95-14-7 | |
| InChi Code: | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.69 |
experimental value |
| 1.9982 |
Tab2.Model_2: logKoc (Training set) |
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 1.44 |
experimental value |
| 0.731 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M18.MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 100 |
experimental value |
| 168.1934 |
Tab2.Model_18: (B)TAZ melting point (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 4.297 |
experimental value |
| 3.7727 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6020147 | US EPA CompTox Dashboard |