OpenMRA DB
Summary
| Substance name | butyl octanoate | |
|---|---|---|
| CAS Number | 40843-25-2 | |
| Molecular weight (g/mol) | 327.1629999999999 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302 | |
Substance information
| Substance Name | butyl octanoate | |
|---|---|---|
| CAS Number | 40843-25-2 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (MODERATE reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 568.6 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (MODERATE reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.1 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.6509 mg/L (GOOD reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.7829 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.1633 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0354 mg/L (MODERATE reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2273 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.205 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.581 (LOW reliability) | |
| Zebrafish embryo AC50 | 816.16 ug/L (GOOD reliability) | |
Physical-Chemical Property
| LogP model | 4.58 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 452.66 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -13.514 (EXPERIMENTAL value) | |
| Melting Point | 120 °C (EXPERIMENTAL value) | |
| Hydrolysis | 2.109 (LOW reliability) | |
| Henry's Law | -9.3279 log atm-m3/mole (LOW reliability) | |
| KOA model | 11.5125 log units (LOW reliability) | |
| KOC model | 3.8949 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 616.986612055598 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1333333333333333 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 55.76000000000001 | |
| MolLogP | 4.637600000000002 | |
| MolWt | 327.1629999999999 | |
| ExactMolWt | 326.011264224 | |
| HeavyAtomCount | 21.0 | |
| HeavyAtomMolWt | 315.0669999999999 | |
| NumAromaticRings | 2.0 | |
KRICT