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: | 370 | |
|---|---|---|
| Name: | ethyl hexanoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Ethyl hexanoate | |
| Labels: | ||
| CAS: | 123-66-0 | |
| InChi Code: | InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.21 |
experimental value |
| 4.0415 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.06 |
experimental value |
| 1.5 |
Tab2.Model_2: logKoc (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 1.21 |
experimental value |
| 0.8578 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021980 | US EPA CompTox Dashboard |