OpenMRA DB
Summary
| Substance name | N'-[3-[methoxy-[methoxy(dimethyl)silyl]oxy-methylsilyl]propyl]ethane-1,2-diamine | |
|---|---|---|
| CAS Number | 16009-13-5 | |
| Molecular weight (g/mol) | 651.9520000000003 | |
| SMILES | CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3] | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H317; H319; H334; H335 | |
Substance information
| Substance Name | N'-[3-[methoxy-[methoxy(dimethyl)silyl]oxy-methylsilyl]propyl]ethane-1,2-diamine | |
|---|---|---|
| CAS Number | 16009-13-5 | |
| SMILES | CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)O)CCC(=O)O.[Cl-].[Fe+3] | |
| Chemical Function | Softener and conditioner | |
| GHS classification | H315; H317; H319; H334; H335 | |
| GHS descriptions | H315: Causes skin irritation [Warning Skin corrosion/irritation]; H317: May cause an allergic skin reaction [Warning Sensitization, Skin]; H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]; H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] | |
Human Toxicity
| Mutagenicity (Ames test) | Mutagenic (EXPERIMENTAL value) | |
|---|---|---|
| Developmental Toxicity | NON-Toxicant (GOOD reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1649.64 mg/Kg (EXPERIMENTAL value) | |
| Skin Sensitization | Sensitizer (GOOD reliability) | |
| Skin Irritation | NON-Sensitizer (MODERATE reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Androgen Receptor-mediated effect | NON-active (EXPERIMENTAL value) | |
| Thyroid Receptor Alpha effect | Inactive (EXPERIMENTAL value) | |
| Thyroid Receptor Beta effect | Inactive (EXPERIMENTAL value) | |
| GlucocorticoidReceptor | Inactive (EXPERIMENTAL value) | |
| Thyroperoxidase Inhibitory Activity | HSE (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | Low (Class I) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 14.75 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 136.76 mg/L (MODERATE reliability) | |
| Daphnia Magna LC50 48h (EPA) | 6.44 mg/L (MODERATE reliability) | |
| Algae Acute (EC50) Toxicity | 81.35 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 3.12 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0575 mg/L (GOOD reliability) | |
| Algae Chronic (NOEC) Toxicity | 4.32 mg/L (MODERATE reliability) | |
| Bee acute toxicity | Moderate toxicity (between 1 and 100 ?g/bee) (LOW reliability) | |
| Earthworm Toxicity | -1.134 (LOW reliability) | |
| Zebrafish embryo AC50 | 3047.13 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 1.24 (EXPERIMENTAL value) | |
|---|---|---|
| Water solubility | 11921.47 mg/L (GOOD reliability) | |
| Vapour Pressure | -4.9183 (MODERATE reliability) | |
| Melting Point | 3 °C (EXPERIMENTAL value) | |
| Hydrolysis | 0.137 (LOW reliability) | |
| Henry's Law | -6.6572 log atm-m3/mole (LOW reliability) | |
| KOA model | 7.7478 log units (LOW reliability) | |
| KOC model | 1.8193 log(L/Kg) (MODERATE reliability) | |
Computed Properties
| BertzCT | 1879.276768840076 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 2.0 | |
| FractionCSP3 | 0.2352941176470588 | |
| NumHeteroatoms | 10.0 | |
| NumRotatableBonds | 8.0 | |
| TPSA | 128.58 | |
| MolLogP | 3.459140000000002 | |
| MolWt | 651.9520000000003 | |
| ExactMolWt | 651.146145684 | |
| HeavyAtomCount | 44.0 | |
| HeavyAtomMolWt | 619.6960000000004 | |
| NumAromaticRings | 3.0 | |
KRICT