Compound
| ID: | 441 | |
|---|---|---|
| Name: | 1,1,3-trimethoxypropane | |
| Description: | ||
| Labels: | ||
| CAS: | 14315-97-0 | |
| InChi Code: | InChI=1S/C6H14O3/c1-7-5-4-6(8-2)9-3/h6H,4-5H2,1-3H3 |
Properties
pk(OH): Degradation by OH radicals as -logk(OH) [log(s/cm3)] i
| Value | Source or prediction |
|---|---|
| 10.72 |
experimental value |
| 10.67 |
Eq.(i): Full model, descriptors from DRAGON (Training set) |
| 10.65 |
Tab1.D1: Model with descripors from DRAGON, split by K-ANN (Validation set) |
| 10.689 |
Tab1.D2: Model with descripors from DRAGON, split by Random selection by response (Training set) |
| 10.654 |
Tab1.D3: Model with descripors from DRAGON, split by K-means clustering (Validation set) |
| 10.9 |
Eq.(ii): Full model, descriptors from QSPR-THESAURUS (Training set) |
| 10.865 |
Tab1.O1: Model with descriptors from QSPR-THESAURUS, split by K-ANN (Validation set) |
| 10.9 |
Tab1.O2: Model with descriptors from QSPR-THESAURUS, split by Random selection by response (Training set) |
| 10.908 |
Tab1.O3: Model with descriptors from QSPR-THESAURUS, split by K-means clustering (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9074694 | US EPA CompTox Dashboard |