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: | 558 | |
|---|---|---|
| Name: | hexanoic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Hexanoic Acid | |
| Labels: | ||
| CAS: | 142-62-1 | |
| InChi Code: | InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.46 |
experimental value |
| 1.2192 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -1.59781 |
experimental value |
| -1.9749 |
Tab2.Model_3: Global half-life index (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021607 | US EPA CompTox Dashboard |