OpenMRA DB
Summary
| Substance name | 1-(1-ethoxyethoxy)-2-methoxy-4-prop-1-enylbenzene | |
|---|---|---|
| CAS Number | 17627-10-0 | |
| Molecular weight (g/mol) | 717.1359999999995 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 1-(1-ethoxyethoxy)-2-methoxy-4-prop-1-enylbenzene | |
|---|---|---|
| CAS Number | 17627-10-0 | |
| SMILES | CCCCCCCCCCCCCCCC(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCC)C(=O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | NON-Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | Possible NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (MODERATE reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 1.09 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0002 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.33 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3604 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0062 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.4049 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | 0.499 (LOW reliability) | |
| Zebrafish embryo AC50 | 4.83 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 15.26 (LOW reliability) | |
|---|---|---|
| Water solubility | 5.45 mg/L (LOW reliability) | |
| Vapour Pressure | -12.081 (LOW reliability) | |
| Melting Point | 257.75 °C (LOW reliability) | |
| Hydrolysis | -0.151 (LOW reliability) | |
| Henry's Law | -7.8966 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.5575 log units (LOW reliability) | |
| KOC model | 4.3147 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 688.0 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.8947368421052632 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 37.0 | |
| TPSA | 132.8 | |
| MolLogP | 10.4692 | |
| MolWt | 717.1359999999995 | |
| ExactMolWt | 716.483180024 | |
| HeavyAtomCount | 48.0 | |
| HeavyAtomMolWt | 644.5600000000001 | |
| NumAromaticRings | 0.0 | |
KRICT