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Diss Factsheets
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EC number: 939-688-0 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ACD PhysChem software ACD/Labs Release 12.00, Product version 12.01 (Build 38056 09 Feb 2010)
2. MODEL (incl. version number)
ACD/ pKa
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
N-(2-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}ethyl)hexadecanamide and N-(2-
{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}ethyl)octadecanamide
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
no data available
5. APPLICABILITY DOMAIN
no data available
6. ADEQUACY OF THE RESULT
no data available - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- calculation with ACD PhysChem software ACD/Labs Release 12.00, Product version 12.01 (Build 38056 09 Feb 2010); ACD/Labs software is listed in the “Guidance on information requirements and chemical saftey assessment, Chapter R.7a: Endpoint specific guidance; May 2008”
- GLP compliance:
- no
- Dissociating properties:
- yes
- Remarks on result:
- other: Due to the complex composition of the substance the dissociation constant can only be estimated for distinct structures. The pKa of the most acidic position was calculated to be 16.08 ± 0.46, for the basic positions from -0.78 ± 0.7 to 9.77 ± 0.19.
- Conclusions:
- The pKa of the most acidic position was calculated to be 16.08 ± 0.46. The pKa of the basic positions ranges from -0.78 ± 0.7 to 9.77 ± 0.19.
- Executive summary:
Due to the complex composition of C16-18FA-TEPA-compound(UVCB substance) the dissociation constant (pKa) can only be estimated for distinct structures. An estimation of the mixture cannot be given.The dissociation constant of representative structures was estimated by calculation usingACD PhysChem software ACD/Labs Release 12.00, Product version 12.01.
By way of example the amidoamines (1) and (2), see attached image file, were chosen for the determination of the dissociation constant. These compounds are expected to be the major reaction products. The acetates, formed at the neutralisation step are not taken into account as it does not make sense to determine the dissociation constant of salts.
The pKa of the most acidic position was calculated to be 16.08 ± 0.46 for both structures. The pKa of the basic positions ranges from -0.78 ± 0.7 to 9.77 ± 0.19.
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- no details on method available, data published in peer-reviewed database
- GLP compliance:
- no
- Dissociating properties:
- yes
- No.:
- #1
- pKa:
- 4.76
- Temp.:
- 25 °C
- Conclusions:
- The pKa of Acetic acid is reported to be 4.76 at 25°C.
- Executive summary:
Due to the complex composition of C16-18FA-TEPA-compound (UVCB substance) the dissociation constant (pKa) can only be given for distinct structures, not for the complete mixture. Acetic acid is one of the constituents of C16-18FA-TEPA-compound. The pKa of Acetic acid is reported to be 4.76 at 25°C.
Referenceopen allclose all
Constituent |
ACD/ pKa at 25°C (approximated apparent) |
Acidic/basic position* |
N-(2-{[2-({2-[(2-aminoethyl)amino] ethyl}amino)ethyl]amino}ethyl)hexadecanamide |
16.08 ± 0.46 9.77 ± 0.19 9.35 ± 0.19 6.38 ± 0.12 3.41 ± 0.5 -0.78 ± 0.7 |
3 MA 27 MB 24 B 27 B 24 B 3 B |
N-(2-{[2-({2-[(2-aminoethyl)amino] ethyl}amino)ethyl]amino}ethyl)octadecanamide |
16.08 ± 0.46 9.77 ± 0.19 9.35 ± 0.19 6.38 ± 0.12 3.41 ± 0.5 -0.78 ± 0.7 |
3 MA 12 MB 9 B 12 B 9 B 3 B |
*Acidic/basic form of a compound: A—acidic, B—basic, MA—most acidic, MB—most basic (note that if a table contains the only A(B) form, this form is the most acidic (most basic))
positions are given in the attached image file
Description of key information
Due to the complex composition of C16-18FA-TEPA-compound (UVCB substance) the dissociation constant (pKa) can only be given for distinct structures.
The pKa of the most acidic position was calculated to be 16.08 ± 0.46 for both structures. The pKa of the basic positions ranges from -0.78 ± 0.7 to 9.77 ± 0.19.
Acetic acid is one of the constituents of C16-18FA-TEPA-compound. The pKa of Acetic acid is reported to be 4.76 at 25°C (date from SRC PhysProp database).
Key value for chemical safety assessment
Additional information
Due to the complex composition of C16-18FA-TEPA-compound (UVCB substance) the dissociation constant (pKa) can only be given for distinct structures.
An estimation of the mixture cannot be given. The dissociation constant of representative structures was estimated by calculation using ACD PhysChem software ACD/Labs Release 12.00, Product version 12.01.
By way of example the amidoamines (1) and (2), see attached image file, were chosen for the determination of the dissociation constant. These compounds are expected to be the major reaction products. The acetates, formed at the neutralisation step are not taken into account as it does not make sense to determine the dissociation constant of salts.
The pKa of the most acidic position was calculated to be 16.08 ± 0.46 for both structures. The pKa of the basic positions ranges from -0.78 ± 0.7 to 9.77 ± 0.19.
Acetic acid is one of the constituents of C16-18FA-TEPA-compound. The pKa of Acetic acid is reported to be 4.76 at 25°C (date from SRC PhysProp database).
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