OpenMRA DB
Summary
| Substance name | 2-methylbutyl 2-methylpropanoate | |
|---|---|---|
| CAS Number | 55852-14-7 | |
| Molecular weight (g/mol) | 500.7650000000003 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | H315; H318 | |
Substance information
| Substance Name | 2-methylbutyl 2-methylpropanoate | |
|---|---|---|
| CAS Number | 55852-14-7 | |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent | |
| GHS classification | H315; H318 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 1876.44 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (GOOD reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD 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 | 1.01 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.2294 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0095 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.8817 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0708 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.2019 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0923 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -3.107 (LOW reliability) | |
| Zebrafish embryo AC50 | 5.25 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 6.96 (LOW reliability) | |
|---|---|---|
| Water solubility | 15.71 mg/L (GOOD reliability) | |
| Vapour Pressure | -12.8587 (LOW reliability) | |
| Melting Point | 100.25 °C (MODERATE reliability) | |
| Hydrolysis | 0.761 (LOW reliability) | |
| Henry's Law | -7.3991 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.2776 log units (LOW reliability) | |
| KOC model | 4.0032 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 450.6587689043805 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.9285714285714286 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 21.0 | |
| TPSA | 99.10000000000001 | |
| MolLogP | 5.538200000000005 | |
| MolWt | 500.7650000000003 | |
| ExactMolWt | 500.418922892 | |
| HeavyAtomCount | 35.0 | |
| HeavyAtomMolWt | 444.3170000000003 | |
| NumAromaticRings | 0.0 | |
KRICT