OpenMRA DB
Summary
| Substance name | octadecyl hexadecanoate | |
|---|---|---|
| CAS Number | 39630-46-1 | |
| Molecular weight (g/mol) | 274.273 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O.O.O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | octadecyl hexadecanoate | |
|---|---|---|
| CAS Number | 39630-46-1 | |
| SMILES | C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O.O.O | |
| Chemical Function | Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 5389.94 mg/kg (MODERATE reliability) | |
| Skin Sensitization | NON-Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (MODERATE 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 (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Toxic (GOOD reliability) | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.67 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 253.56 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 52.24 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 8.35 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1947 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 10.5 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.34 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.135 (LOW reliability) | |
| Zebrafish embryo AC50 | 2242.5 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.67 (LOW reliability) | |
|---|---|---|
| Water solubility | 4484.35 mg/L (LOW reliability) | |
| Vapour Pressure | -9.9496 (LOW reliability) | |
| Melting Point | 183.67 °C (MODERATE reliability) | |
| Hydrolysis | -0.4 (LOW reliability) | |
| Henry's Law | -10.8986 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.3848 log units (LOW reliability) | |
| KOC model | 1.4483 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 381.0042667946855 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.2727272727272727 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 175.65 | |
| MolLogP | -2.186599999999999 | |
| MolWt | 274.273 | |
| ExactMolWt | 274.116486296 | |
| HeavyAtomCount | 19.0 | |
| HeavyAtomMolWt | 256.129 | |
| NumAromaticRings | 1.0 | |
KRICT