OpenMRA DB
Summary
| Substance name | 2-methoxy-1-phenylmethoxy-4-prop-2-enylbenzene | |
|---|---|---|
| CAS Number | 91171-54-9 | |
| Molecular weight (g/mol) | 164.201 | |
| SMILES | CCC(=O)O.C(CCO)CO | |
| Chemical Function | Solvent | |
| GHS classification | - | |
Substance information
| Substance Name | 2-methoxy-1-phenylmethoxy-4-prop-2-enylbenzene | |
|---|---|---|
| CAS Number | 91171-54-9 | |
| SMILES | CCC(=O)O.C(CCO)CO | |
| Chemical Function | Solvent | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 14624.73 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (EXPERIMENTAL value) | |
| Eye Irritation | IRRITANT (LOW 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 10.61 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 1073.52 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 8053.7 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 1.81 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 16.56 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0248 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 5.67 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.266 (LOW reliability) | |
| Zebrafish embryo AC50 | 446.52 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -0.22 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 999810.08 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -3.4694 (LOW reliability) | |
| Melting Point | 18 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.168 (LOW reliability) | |
| Henry's Law | -7.1207 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.0715 log units (LOW reliability) | |
| KOC model | 1.0664 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 68.10749561002055 | |
|---|---|---|
| NumHAcceptors | 3.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.8571428571428571 | |
| NumHeteroatoms | 4.0 | |
| NumRotatableBonds | 4.0 | |
| TPSA | 77.76 | |
| MolLogP | 0.2322000000000001 | |
| MolWt | 164.201 | |
| ExactMolWt | 164.104858992 | |
| HeavyAtomCount | 11.0 | |
| HeavyAtomMolWt | 148.073 | |
| NumAromaticRings | 0.0 | |
KRICT