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: | 354 | |
|---|---|---|
| Name: | butyl acetate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Butyl acetate | |
| Labels: | ||
| CAS: | 123-86-4 | |
| InChi Code: | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.81 |
experimental value |
| 3.2404 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -1.59781 |
experimental value |
| -1.5787 |
Tab2.Model_3: Global half-life index (Training set) |
M6.pLC50: Fathead minnow toxicity as log(1/LC50) [-log(mmol/L)]
| Value | Source or prediction |
|---|---|
| 0.81 |
experimental value |
| 0.5037 |
Tab2.Model_6: Esters P. promelas LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021982 | US EPA CompTox Dashboard |