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Surface tension

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Reference
Endpoint:
surface tension
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:
Data estimated by the ACD/Labs phys-chem module of ChemSpider which uses a valid estimation method; the test substance was found to fall in the applicability domain of this method and results are adequate for the purpose of classification and labeling and/or risk assessment.
Principles of method if other than guideline:
Initially, using SMILES as the input parameter in the ChemSpider database, the values of the surface tension was predicted for the individual components using ACD/Labs phys-chem module. Finally, the overall surface tension 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
Surface tension:
38.89 mN/m
Temp.:
20 °C
Remarks on result:
other: No concentration indicated

Calculation Details:

Alkyl chain

Mass fraction (mi)

Molecular weight (Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/Σ(mi/Mi)

Estimated surface tension (dyne/cm) (Estimated from ChemSpider)

surface tension of mole fraction (log Kow x Xi); dyne/cm

C16

0.04

343.55

0.000116431

4.29E-02

38.52799988

1.65E+00

C18

0.02

371.61

5.38199E-05

1.98E-02

38.10499954

7.55E-01

C18'

0.41

369.59

0.001109337

4.09E-01

38.59799957

1.58E+01

C18’'

0.39

367.58

0.001060994

3.91E-01

39.11299896

1.53E+01

C18’’'

0.12

365.56

0.000328263

1.21E-01

39.65000153

4.79E+00

C22

0.02

427.72

4.67596E-05

1.72E-02

37.45100021

6.45E-01

 

∑1.00

 

∑0.002715605

∑1.00E+00

 

∑38.89

RESULT DETAILS:

1. C16: N,N-bis(2-hydroxyethyl) hexadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCC

MOL FOR: C20 H41 N1 O3

MOL WT : 343.55

Surface Tension: 38.5279998779297 dyne/cm

 

2. C18: N,N-bis(2-hydroxyethyl) octadecanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCC

MOL FOR: C22 H45 N1 O3

MOL WT : 371.61

Surface Tension: 38.1049995422363 dyne/cm

 

3. C18’: (9E)-N,N-bis(2-hydroxyethyl) 9-octadecenamide

SMILES : O=C(N(CCO)CCO)CCCCCCCC=CCCCCCCCC

MOL FOR: C22 H43 N1 O3

MOL WT : 369.59

Surface Tension: 38.5979995727539 dyne/cm

 

4. C18’’: (6E,9E)-N,N-Bis(2-hydroxyethyl)-6,9-octadecadienamide

SMILES : CCCCCCCC/C=C/C/C=C/CCCCC(=O)N(CCO)CCO

MOL FOR: C22 H41 N1 O3

MOL WT : 367.58

Surface Tension: 39.1129989624023 dyne/cm

 

5. C18’’’: (9E,12E,15E)-N,N-Bis(2-hydroxyethyl)-9,12,15-octadecatrienamide

SMILES : O=C(N(CCO)CCO)CCCCCCC/C=C/C/C=C/C/C=C/CC

MOL FOR: C22 H39 N1 O3

MOL WT : 365.56

Surface Tension: 39.6500015258789 dyne/cm

 

6. C20: N,N-bis(2-hydroxyethyl) eicosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCC

Surface Tension: Data not available

7. C22: N,N-bis(2-hydroxyethyl) docosanamide

SMILES : O=C(N(CCO)CCO)CCCCCCCCCCCCCCCCCCCCC

MOL FOR: C26 H53 N1 O3

MOL WT : 427.72

Surface Tension: 37.451000213623 dyne/cm

Conclusions:
The weighted average estimated surface tension value using the ACD/Labs phys-chem module was determined to be 38.89 mN/m.



Executive summary:

The surface tension of the test substance was predicted using the ACD/Labs phys-chem module of ChemSpider. Using SMILES as the input parameter, the surface tension was predicted for the individual components. The overall surface tension was calculated on a weighted-average basis using the mole fractions of the components. The weighted average estimated surface tension was 38.89 mN/m (ChemSpider, 2012).

Description of key information

The surface tension was predicted using the ACD/Labs phys-chem module of ChemSpider (ChemSpider, 2012).

Key value for chemical safety assessment

Surface tension:
38.89

Additional information