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: | 122 | |
|---|---|---|
| Name: | 1-(tricyclohexylstannyl)-1H-1,2,4-triazole | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Azocyclotin | |
| Labels: | ||
| CAS: | 41083-11-8 | |
| InChi Code: | InChI=1S/3C6H11.C2H2N3.Sn/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;/h3*1H,2-6H2;1-2H;/q;;;-1;+1 |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| 5.3 |
experimental value |
| 5.187 |
Tab2.Model_17: (B)TAZ logKow (Training set) |
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| -0.921 |
experimental value |
| -0.4367 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2058091 | US EPA CompTox Dashboard |