OpenMRA DB
Summary
| Substance name | 3-methyloct-1-en-3-ol | |
|---|---|---|
| CAS Number | 93-72-1 | |
| Molecular weight (g/mol) | 269.511 | |
| SMILES | CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302; H315; H400; H410 | |
Substance information
| Substance Name | 3-methyloct-1-en-3-ol | |
|---|---|---|
| CAS Number | 93-72-1 | |
| SMILES | CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | H302; H315; H400; H410 | |
| GHS descriptions | H302: Harmful if swallowed [Warning Acute toxicity, oral]; H315: Causes skin irritation [Warning Skin corrosion/irritation]; H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 669.46 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | Sensitizer (LOW 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 (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| 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 | 1.16 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 17 mg/L (EXPERIMENTAL value) | |
| Daphnia Magna LC50 48h (EPA) | 1.79 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 0.7418 mg/L (MODERATE reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0204 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.3529 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.3395 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (GOOD reliability) | |
| Earthworm Toxicity | -0.12 (LOW reliability) | |
| Zebrafish embryo AC50 | 676.58 ug/L (MODERATE reliability) | |
Physical-Chemical Property
| LogP model | 3.8 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 71.05 mg/L (EXPERIMENTAL value) | |
| Vapour Pressure | -9.006 (EXPERIMENTAL value) | |
| Melting Point | 178 °C (EXPERIMENTAL value) | |
| Hydrolysis | 1.688 (LOW reliability) | |
| Henry's Law | -8.7997 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.5951 log units (LOW reliability) | |
| KOC model | 1.75 log(L/Kg) (EXPERIMENTAL value) | |
Computed Properties
| BertzCT | 371.8698546642958 | |
|---|---|---|
| NumHAcceptors | 2.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.2222222222222222 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 46.53 | |
| MolLogP | 3.498700000000001 | |
| MolWt | 269.511 | |
| ExactMolWt | 267.9460771240001 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 262.455 | |
| NumAromaticRings | 1.0 | |
KRICT