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EC number: 203-883-2 | CAS number: 111-57-9
Flash point
Administrative data
Link to relevant study record(s)
- Endpoint:
- flash point, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ChemSpider ID: 486090; 100218; 8559; 8551; 4509; 25958; 4510226; 3015157; 2289737 (accessed Oct 25, 2012)
2. MODEL (incl. version number)
ACD Labs Phys-chem module
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See 'Any other information including tables' in the results section.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The model generally accepted for use in the REACH context.
5. APPLICABILITY DOMAIN
The applicability of the model for the constituents evaluated was verified.
6. ADEQUACY OF THE RESULT
The results are adequate for use in the context of the REACH registration. - Principles of method if other than guideline:
- Initially, using SMILES as the input parameter in the ChemSpider database, the values of the flash point was predicted for the individual components using ACD/Labs phys-chem module. Finally, the overall flash point value was calculated on a weighted-average basis using the mole fractions of the individual components.
- Type of method:
- other: Predicted using ACD/Labs physchem module-ChemSpider
- Key result
- Flash point:
- 238.07 °C
- Remarks on result:
- other: Weighted avergae flash point value predicted using ACD/Labs phys-chem module in ChemSpider
- Conclusions:
- The weighted average estimated flash point of C16-18 MEA was determined to be 238.07 °C.
- Executive summary:
The flash point of amides,C16-18 (even numbered), N(hydroxyethyl) was predicted using ACD/Labs phys-chem module in ChemSpider.
Initially, using SMILES as the input parameter in the ChemSpider database, the values of the flash point was predicted for the individual components. Finally, the overall surface tension value was calculated on a weighted-average basis using the mole fractions of the individual components.
The weighted average estimated flash point of the test substance was determined to be 238.07 °C.
Reference
CALCULATION DETAILS:
| chain | Mass fraction (mi) | Molecular weight (Mi, g/mol) | mi/Mi | Mole fraction Xi = (mi/Mi)/Σ(mi/Mi) | Estimated flash point (°C) (Estimated from ChemSpider) | Flash point of mole fraction (Flash point x Xi); (°C) |
| C8 | 0.01 | 187.28 | 5.34E-05 | 1.65E-02 | 171.12 |
2.83 |
| C10 | 0.01 | 215.34 | 4.64E-05 | 1.44E-02 | 186.58 | 2.68 |
| C12 | 0.01 | 243.39 | 4.11E-05 | 1.27E-02 | 202.21 | 2.57 |
| C14 | 0.06 | 271.45 | 2.21E-04 | 6.84E-02 | 217.69 | 14.88 |
| C16 | 0.35 | 299.5 | 1.17E-03 | 3.61E-01 | 232.89 | 84.16 |
| C18 | 0.52 | 327.56 | 1.59E-03 | 4.91E-01 | 247.74 | 121.62 |
| C18' | 0.02 | 325.54 | 6.14E-05 | 1.90E-02 | 253.98 | 4.83 |
| C20 | 0.01 | 355.61 | 2.81E-05 | 8.70E-03 | 262.24 | 2.28 |
| C22 | 0.01 | 383.66 | 2.61E-05 | 8.06E-03 | 276.38 | 2.23 |
| Σ 1 | Σ 0.003233687 | Σ1.00 | Σ 238.07 | |||
RESULT DETAILS:
1. C8: N-(2-hydroxyethyl) octanamide
SMILES : O=C(NCCO)CCCCCCC
MOL FOR: C10 H21 N1 O2
MOL WT : 187.28
Flash point: 171.118 °C
2. C10: N-(2-hydroxyethyl) decanamide
SMILES : O=C(NCCO)CCCCCCCCC
MOL FOR: C12 H25 N1 O2
MOL WT : 215.34
Flash point: 186.581 °C
3. C12: N-(2-hydroxyethyl) dodecanamide
SMILES : O=C(NCCO)CCCCCCCCCCC
MOL FOR: C14 H29 N1 O2
MOL WT : 243.39
Flash point: 202.206 °C
4. C14: N-(2-hydroxyethyl) tetradecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCC
MOL FOR: C16 H33 N1 O2
MOL WT : 271.45
Flash point: 217.687 °C
5. C16: N-(2-hydroxyethyl) hexadecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCC
MOL FOR: C18 H37 N1 O2
MOL WT : 299.50
Flash point: 232.886 °C
6. C18: N-(2-hydroxyethyl) octadecanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCC
MOL FOR: C20 H41 N1 O2
MOL WT : 327.56
Flash point: 247.744 °C
7. C18’: N-(2-hydroxyethyl) 9-octadecenamide
SMILES : O=C(NCCO)CCCCCCCC=CCCCCCCCC
MOL FOR: C20 H39 N1 O2
MOL WT : 325.54
Flash point: 253.984 °C
8. C20: N-(2-hydroxyethyl) eicosanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCC
MOL FOR: C22 H45 N1 O2
MOL WT : 355.61
Flash point: 262.242 °C
9. C22: N-(2-hydroxyethyl) docosanamide
SMILES : O=C(NCCO)CCCCCCCCCCCCCCCCCCCCC
MOL FOR: C24 H49 N1 O2
MOL WT : 383.66
Flash point: 276.376 °C
Description of key information
The flash point was estimated using the ACD/Labs phys-chem module of ChemSpider.
Key value for chemical safety assessment
- Flash point at 101 325 Pa:
- 238 °C
Additional information
The flash point was estimated using the ACD/Labs phys-chem module of ChemSpider.
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