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EC number: 282-846-2 | CAS number: 84434-47-9
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: as mentioned below
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate; 4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium acetate
- Molecular formula: C24H28N3.C2H3O2
- Molecular weight: 417.5499 g/mol
- Smiles notation: CC(=O)[O-].CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
- InChI: 1S/C24H27N3.C2H4O2/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5;1-2(3)4/h6-17H,1-5H3;1H3,(H,3,4)
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- not specified
- Key result
- DT50:
- 13.824 d
- Type:
- other: estimated data
- Remarks on result:
- other: Other details not known
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
- Executive summary:
Hydrolysis of N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS no. 84434 -47 -9) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. The estimated half-life of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclo hexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
Reference
Estimation
method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
((((("a"
or "b" )
and "c" )
and ("d"
and (
not "e")
)
)
and ("f"
and (
not "g")
)
)
and ("h"
and "i" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine
AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA
binding by OECD
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 AND AN2 >> Michael-type
addition to quinoid structures AND AN2 >> Michael-type addition to
quinoid structures >> N-Substituted Aromatic Amines by Protein binding
by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Not calculated by Hydrolysis
half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion
formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine
AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA
binding by OECD
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as SN1 >> Nitrenium Ion formation
>> Aromatic nitro by DNA binding by OECD
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic
Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND
Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND
Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or
=C<] by Organic functional groups (US EPA)
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Tertiary Carbon by Organic
functional groups (US EPA)
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 220
Da
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 627
Da
Description of key information
Hydrolysis of N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS no. 84434 -47 -9) is predicted using OECD QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. The estimated half-life of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene} cyclo hexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 13.82 d
Additional information
Various predicted data for the target chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (CAS No. 84434-47-9) and supporting weight of evidence study from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, the hydrolysis of N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino) phenyl]methylene}cyclohexa-2,5 -dien-1-ylidene)-N-methylmethanaminium acetate (CAS no. 84434 -47 -9) was predicted. The estimated half-life of N-(4 -{[4 -(dimethylamino)phenyl] [4 -(methylamino)phenyl]methylene}cyclo hexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate was estimated to be 13.82 days, indicating that it is not hydrolysable.
In an anotherprediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model, the hydrolysis half-life of test compound N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate(CAS No. 84434-47-9) was estimated.The estimated half-life of test chemical was estimated to be 43.449 and 4.345 days at pH 7 and 8 (at 25 deg C) respectively. Based on the half-life value (43.449 days at pH 7.0), it indicates that chemical is not hydrolysable.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical (4 -(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride (CAS no. 548-62-9),the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical (4 -(4,4'-Bis(dimethylamino) benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride. The second order hydrolysis rate constant of (4 -(4,4'-Bis(dimethylamino) benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, chloride was determined to be 3.707L/mol-sec with a corresponding half-lives of 22 and 2 days at pH 7 and 8, respectively. Based on the half-life values (22 days at pH 7.0), it is concluded that the chemical (4 -(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride is not hydrolysable.
On the basis of the above results for target chemical N-(4-{[4-(dimethylamino)phenyl][4-(methylamino)phenyl]methylene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium acetate (from OECD QSAR toolbox version 3.4 and EPI Suite, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the test chemical N-(4 -{[4 -(dimethylamino)phenyl][4 -(methylamino)phenyl]methylene}cyclohexa-2,5 -dien-1 -ylidene)-N-methylmethanaminium acetate is not hydrolysable.
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