OpenMRA DB
Summary
| Substance name | 2-(3,7-dimethyloct-6-enoxy)acetaldehyde | |
|---|---|---|
| CAS Number | 36749-35-6 | |
| Molecular weight (g/mol) | 231.643 | |
| SMILES | CC(C)(C(=O)O)NC1=NC(=NC(=N1)N)Cl | |
| Chemical Function | Biocide | |
| GHS classification | - | |
Substance information
| Substance Name | 2-(3,7-dimethyloct-6-enoxy)acetaldehyde | |
|---|---|---|
| CAS Number | 36749-35-6 | |
| SMILES | CC(C)(C(=O)O)NC1=NC(=NC(=N1)N)Cl | |
| Chemical Function | Biocide | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 492.11 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-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 (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 | 4.83 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 36.1 mg/L (GOOD reliability) | |
| Daphnia Magna LC50 48h (EPA) | 411.58 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 2.08 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.3835 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.1478 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 6.62 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -0.956 (LOW reliability) | |
| Zebrafish embryo AC50 | 6957.26 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1 (MODERATE reliability) | |
|---|---|---|
| Water solubility | 892.16 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.949 (LOW reliability) | |
| Melting Point | 243.95 °C (LOW reliability) | |
| Hydrolysis | 1.635 (LOW reliability) | |
| Henry's Law | -8.7371 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.2029 log units (LOW reliability) | |
| KOC model | 2.1765 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 349.3747421664593 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.4285714285714285 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 114.02 | |
| MolLogP | 0.3823 | |
| MolWt | 231.643 | |
| ExactMolWt | 231.05230224 | |
| HeavyAtomCount | 15.0 | |
| HeavyAtomMolWt | 221.563 | |
| NumAromaticRings | 1.0 | |
KRICT