OpenMRA DB
Summary
| Substance name | 4-methyl-1,3-thiazole | |
|---|---|---|
| CAS Number | 118608-59-6 | |
| Molecular weight (g/mol) | 472.7110000000002 | |
| SMILES | CCCCCCC(CC=CCCCCCCCC(=O)NCCCN(C)C)O.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | 4-methyl-1,3-thiazole | |
|---|---|---|
| CAS Number | 118608-59-6 | |
| SMILES | CCCCCCC(CC=CCCCCCCCC(=O)NCCCN(C)C)O.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (GOOD reliability) | |
| Acute Toxicity (LD50) | 1500.41 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (GOOD 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 (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 2.13 mg/L (MODERATE reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.8577 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.3332 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 1.28 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0488 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 1.48 mg/L (MODERATE reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.2056 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -2.927 (LOW reliability) | |
| Zebrafish embryo AC50 | 94.05 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 5.6 (LOW reliability) | |
|---|---|---|
| Water solubility | 80.67 mg/L (MODERATE reliability) | |
| Vapour Pressure | -12.9906 (LOW reliability) | |
| Melting Point | 41.89 °C (MODERATE reliability) | |
| Hydrolysis | 1.399 (LOW reliability) | |
| Henry's Law | -7.5498 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.5087 log units (LOW reliability) | |
| KOC model | 4.1533 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 450.6587689043806 | |
|---|---|---|
| NumHAcceptors | 5.0 | |
| NumHDonors | 4.0 | |
| FractionCSP3 | 0.8461538461538461 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 20.0 | |
| TPSA | 110.1 | |
| MolLogP | 4.514400000000003 | |
| MolWt | 472.7110000000002 | |
| ExactMolWt | 472.3876227639999 | |
| HeavyAtomCount | 33.0 | |
| HeavyAtomMolWt | 420.2950000000002 | |
| NumAromaticRings | 0.0 | |
KRICT