OpenMRA DB
Summary
| Substance name | tris(8-methylnonyl) phosphite | |
|---|---|---|
| CAS Number | 36576-43-9 | |
| Molecular weight (g/mol) | 259.697 | |
| SMILES | CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C(=O)O | |
| Chemical Function | Biocide | |
| GHS classification | - | |
Substance information
| Substance Name | tris(8-methylnonyl) phosphite | |
|---|---|---|
| CAS Number | 36576-43-9 | |
| SMILES | CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C(=O)O | |
| Chemical Function | Biocide | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 819.95 mg/kg (MODERATE reliability) | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW 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 | 5.88 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 10.72 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 377.32 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 2.09 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.1049 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 4.98 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 1.36 mg/L (LOW reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -1.026 (LOW reliability) | |
| Zebrafish embryo AC50 | 5309.27 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 2.03 (LOW reliability) | |
|---|---|---|
| Water solubility | 190.58 mg/L (GOOD reliability) | |
| Vapour Pressure | -8.9114 (LOW reliability) | |
| Melting Point | 229.59 °C (LOW reliability) | |
| Hydrolysis | 1.602 (LOW reliability) | |
| Henry's Law | -9.479 log atm-m3/mole (LOW reliability) | |
| KOA model | 9.226 log units (LOW reliability) | |
| KOC model | 2.453 log(L/Kg) (GOOD reliability) | |
Computed Properties
| BertzCT | 396.4993792925221 | |
|---|---|---|
| NumHAcceptors | 6.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.5555555555555556 | |
| NumHeteroatoms | 8.0 | |
| NumRotatableBonds | 5.0 | |
| TPSA | 100.03 | |
| MolLogP | 1.2319 | |
| MolWt | 259.697 | |
| ExactMolWt | 259.083602368 | |
| HeavyAtomCount | 17.0 | |
| HeavyAtomMolWt | 245.585 | |
| NumAromaticRings | 1.0 | |
KRICT