OpenMRA DB
Summary
| Substance name | 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane | |
|---|---|---|
| CAS Number | 77521-29-0 | |
| Molecular weight (g/mol) | 186.167 | |
| SMILES | CC1=C(C(=O)NO1)CC(C(=O)O)N | |
| Chemical Function | Degradant/impurity (EPA) | |
| GHS classification | - | |
Substance information
| Substance Name | 1-ethoxy-1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propane | |
|---|---|---|
| CAS Number | 77521-29-0 | |
| SMILES | CC1=C(C(=O)NO1)CC(C(=O)O)N | |
| Chemical Function | Degradant/impurity (EPA) | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (LOW reliability) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (MODERATE reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | N/A | |
| Skin Sensitization | Sensitizer (LOW reliability) | |
| Skin Irritation | NON-Sensitizer (LOW reliability) | |
| Eye Irritation | NOT IRRITANT (LOW reliability) | |
| Estrogen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (LOW reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 27.44 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 887.36 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 10.14 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 32.09 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.4353 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 6.76 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 3.33 mg/L (LOW reliability) | |
| Bee acute toxicity | Low toxicity (over 100 ?g/bee) (MODERATE reliability) | |
| Earthworm Toxicity | -2.196 (LOW reliability) | |
| Zebrafish embryo AC50 | 1277.39 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | -3.52 (LOW reliability) | |
|---|---|---|
| Water solubility | 4202.1 mg/L (LOW reliability) | |
| Vapour Pressure | -11.3785 (MODERATE reliability) | |
| Melting Point | 219.38 °C (LOW reliability) | |
| Hydrolysis | 1.642 (LOW reliability) | |
| Henry's Law | -10.162 log atm-m3/mole (LOW reliability) | |
| KOA model | 8.1248 log units (LOW reliability) | |
| KOC model | 1.889 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 346.360369596942 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.4285714285714285 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 3.0 | |
| TPSA | 109.32 | |
| MolLogP | -0.7692799999999991 | |
| MolWt | 186.167 | |
| ExactMolWt | 186.0640568 | |
| HeavyAtomCount | 13.0 | |
| HeavyAtomMolWt | 176.087 | |
| NumAromaticRings | 1.0 | |
KRICT