OpenMRA DB
Summary
| Substance name | 6-methylheptyl prop-2-enoate;prop-2-enoic acid | |
|---|---|---|
| CAS Number | 60074-25-1 | |
| Molecular weight (g/mol) | 328.151 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | - | |
Substance information
| Substance Name | 6-methylheptyl prop-2-enoate;prop-2-enoic acid | |
|---|---|---|
| CAS Number | 60074-25-1 | |
| SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)Cl | |
| Chemical Function | Biocide | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (GOOD reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (MODERATE reliability) | |
| Acute Toxicity (LD50) | 4195.4 mg/kg (GOOD reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | Possible 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 | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.604 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0064 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.183 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 0.3595 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0305 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0238 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0938 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -1.295 (LOW reliability) | |
| Zebrafish embryo AC50 | 3.73 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 9.4 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.0521 mg/L (LOW reliability) | |
| Vapour Pressure | -11.6169 (LOW reliability) | |
| Melting Point | 107.88 °C (LOW reliability) | |
| Hydrolysis | 7.08 (LOW reliability) | |
| Henry's Law | -6.6688 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.449 log units (LOW reliability) | |
| KOC model | 4.1442 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 616.986612055598 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 1.0 | |
| FractionCSP3 | 0.1428571428571428 | |
| NumHeteroatoms | 7.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 68.65 | |
| MolLogP | 4.032600000000002 | |
| MolWt | 328.151 | |
| ExactMolWt | 327.0065131920001 | |
| HeavyAtomCount | 21.0 | |
| HeavyAtomMolWt | 317.063 | |
| NumAromaticRings | 2.0 | |
KRICT