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Diss Factsheets
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EC number: 641-132-4 | CAS number: 93240-93-8
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Dissociation constant
Administrative data
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
2. MODEL (incl. version number)
SPARC On-Line Calculator
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the dissociation constant for ionization in water (pKa); information on the dissociation constant are required for substances manufactured or supplied in quantities of 100 t/y or more (see also attached QMRF).
- See attached QPRF for reliability assessment.
Data source
Referenceopen allclose all
- Reference Type:
- other: SPARC calculation
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
- Reference Type:
- publication
- Title:
- Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC (Book Chapter)
- Author:
- L. A. Carreira, S. Hilal and S. W. Karickhoff
- Year:
- 1 994
- Bibliographic source:
- Theoretical and Computational Chemistry, Quantitative Treatment of Solute/Solvent Interactions, Eds. P. Politzer and J. S. Murray, Elsevier Publishers
- Reference Type:
- publication
- Title:
- A Rigorous Test for SPARC's Chemical Reactivity Models: Estimation of more than 4300 Ionization pKa's
- Author:
- S. Hilal, S. W. Karickhoff and L. A. Carreira
- Year:
- 1 995
- Bibliographic source:
- Quant. Struc. Act. Rel., 14, 348
- Reference Type:
- grey literature
- Title:
- Unnamed
- Year:
- 2 003
- Report date:
- 2003
Materials and methods
- Principles of method if other than guideline:
- Calculation of the macroscopic pKa using SPARC On-Line Calculator (http://archemcalc.com/sparc-web/calc)
- GLP compliance:
- no
Test material
- Reference substance name:
- {2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine
- EC Number:
- 641-132-4
- Cas Number:
- 93240-93-8
- Molecular formula:
- C7 H18 N2 O
- IUPAC Name:
- {2-[2-(dimethylamino)ethoxy]ethyl}(methyl)amine
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constantopen allclose all
- No.:
- #1
- pKa:
- 8.37
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 1 (max. fraction = 0.61) to species 3 (max. fraction = 1) and species 4 (max. fraction = 0.1). Further details on the result can be found under "Any other information on results incl. tables"
- No.:
- #2
- pKa:
- 9.77
- Temp.:
- 25 °C
- Remarks on result:
- other: macroscopic pKa for transition from species 2 (max. fraction = 0.61) to species 1 (max. fraction = 1) and species 4 (max. fraction = 0.1). Further details on the result can be found under "Any other information on results incl. tables"
Any other information on results incl. tables
SPARC has estimated 4 species for the present compound. Under environmental conditions (pH 4 to 9) the distribution of the single species is as follows:
|
fraction [%] |
||
pH 4 |
pH 7 |
pH 9 |
|
Species 1 O(CCNC)CCN(C)C |
0 |
0 |
12.2 |
Species 2 O(CCNC)CC[N+](C)C |
0 |
3.5 |
61.2 |
Species 3 O(CC[N+]C)CC[N+](C)C |
100 |
95.9 |
16.8 |
Species 4 O(CCN(C)C)CC[N+]C |
0 |
0.6 |
9.9 |
(for details see attached QPRF)
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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