OpenMRA DB
Summary
| Substance name | [2-[2,2-bis(octadecanoyloxymethyl)butoxymethyl]-2-(octadecanoyloxymethyl)butyl] octadecanoate | |
|---|---|---|
| CAS Number | 75-99-0 | |
| Molecular weight (g/mol) | 142.969 | |
| SMILES | CC(C(=O)O)(Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302; H315; H318; H412 | |
Substance information
| Substance Name | [2-[2,2-bis(octadecanoyloxymethyl)butoxymethyl]-2-(octadecanoyloxymethyl)butyl] octadecanoate | |
|---|---|---|
| CAS Number | 75-99-0 | |
| SMILES | CC(C(=O)O)(Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302; H315; H318; H412 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]; H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 3351.82 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | INA (EXPERIMENTAL value) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 29.38 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 291.91 mg/L (EXPERIMENTAL value) | |
| Daphnia Magna LC50 48h (EPA) | 26.04 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 59.28 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 2.03 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 3.23 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 20.1 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (EXPERIMENTAL value) | |
| Earthworm Toxicity | -0.425 (LOW reliability) | |
| Zebrafish embryo AC50 | 1721.07 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1.68 (LOW reliability) | |
|---|---|---|
| Water solubility | 501469.97 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -3.701 (EXPERIMENTAL value) | |
| Melting Point | -5 °C (EXPERIMENTAL value) | |
| Hydrolysis | 1.133 (LOW reliability) | |
| Henry's Law | -7.0593 log atm-m3/mole (MODERATE reliability) | |
| KOA model | 4.6232 log units (MODERATE reliability) | |
| KOC model | 0.4 log(L/Kg) (EXPERIMENTAL value) | |
Computed Properties
| BertzCT | 72.52932501298082 | |
|---|---|---|
| NumHAcceptors | 1.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.6666666666666666 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 1.0 | |
| TPSA | 37.3 | |
| MolLogP | 1.2648 | |
| MolWt | 142.969 | |
| ExactMolWt | 141.958834728 | |
| HeavyAtomCount | 7.0 | |
| HeavyAtomMolWt | 138.937 | |
| NumAromaticRings | 0.0 | |
KRICT