Papa, E.; Gramatica, P. QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure. Green Chem. 2010, 12, 836-843.
Compound
| ID: | 168 | |
|---|---|---|
| Name: | butyl acetate | |
| Description: | Original non-IUPAC name was: acetic acid, butyl ester | |
| Labels: | Training | |
| CAS: | 123-86-4 | |
| InChi Code: | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 |
Properties
PBT_Index: PBT Index i
| Value | Source or prediction |
|---|---|
| -0.9 |
experimental value |
| -1.46 |
Eq1: Full Model (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3021982 | US EPA CompTox Dashboard |