OpenMRA DB
Summary
| Substance name | 2-methylbutan-2-yl 2-ethylhexaneperoxoate | |
|---|---|---|
| CAS Number | 79-09-4 | |
| Molecular weight (g/mol) | 74.079 | |
| SMILES | CCC(=O)O | |
| Chemical Function | Biocide; Flavouring and nutrient; Fragrance; Preservative; Solvent; pH regulating agent | |
| GHS classification | H226; H314; H318; H335; Not Classified | |
Substance information
| Substance Name | 2-methylbutan-2-yl 2-ethylhexaneperoxoate | |
|---|---|---|
| CAS Number | 79-09-4 | |
| SMILES | CCC(=O)O | |
| Chemical Function | Biocide; Flavouring and nutrient; Fragrance; Preservative; Solvent; pH regulating agent | |
| GHS classification | H226; H314; H318; H335; Not Classified | |
| GHS descriptions | H226: Flammable liquid and vapor [Warning Flammable liquids]; H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; Not Classified | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 2629.03 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | NON-Toxic (EXPERIMENTAL value) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 43.36 mg/L (GOOD reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 253.59 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 50.09 mg/L (EXPERIMENTAL value) | |
| Algae Acute (EC50) Toxicity | 2.02 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 4.34 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 2.53 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 2.81 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.394 (LOW reliability) | |
| Zebrafish embryo AC50 | 1296.84 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 0.33 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 999446.59 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -2.6732 (MODERATE reliability) | |
| Melting Point | -20.8 °C (EXPERIMENTAL value) | |
| Hydrolysis | -0.326 (LOW reliability) | |
| Henry's Law | -6.352 log atm-m3/mole (EXPERIMENTAL value) | |
| KOA model | 3.9454 log units (LOW reliability) | |
| KOC model | 1.0001 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 35.30296890880646 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 2.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 37.3 | |
| MolLogP | 0.481 | |
| MolWt | 74.079 | |
| ExactMolWt | 74.036779432 | |
| HeavyAtomCount | 5.0 | |
| HeavyAtomMolWt | 68.031 | |
| NumAromaticRings | 0.0 | |
KRICT