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EC number: 280-898-0 | CAS number: 83803-79-6
- 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:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Data is from HYDROWIN v2.00 of EPI suite
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material : N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate- Molecular formula: C33H32N3C2H3O2- Molecular weight : 529.68 g/mol- Smiles notation : [N+](=C1/C=CC(\C=C1)=C(\c1ccc(c2ccccc12)Nc1ccccc1)c1ccc(cc1)N(C)C)(\C)C.C(C)(=O)[O-]- InChl : 1S/C33H31N3.C2H4O2/c1-35(2)27-18-14-24(15-19-27)33(25-16-20-28(21-17-25)36(3)4)31-22-23-32(30-13-9-8-12-29(30)31)34-26-10-6-5-7-11-26;1-2(3)4/h5-23H,1-4H3;1H3,(H,3,4)- Substance type:Organic- Physical state:Liquid
- Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Estimation method (if used):
- HYDROWIN v2.00
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 16.337 d
- Type:
- other: estimated
- Remarks on result:
- other: Hydrolysis rate constant is 4.910 L/mol-sec
- Key result
- pH:
- 8
- Temp.:
- 25 °C
- DT50:
- 1.634 d
- Type:
- other: estimated
- Remarks on result:
- other: Hydrolysis rate constant is 4.910 L/mol-sec
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The estimated half-life of N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.
- Executive summary:
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound
N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : CC(=O)ON(C)(C)=C1C=CC(=C(c4ccc(N(C)C)cc4)c2ccc(Nc5ccccc5)c3ccccc23)C=C1
CHEM :
MOL FOR: C35 H35 N3 O2
MOL WT : 529.69
--------------------------- HYDROWIN v2.00 Results ---------------------------
NOTE: Fragment(s) on this compound are NOT available from the fragment
library. Substitute(s) have been used!!! Substitute R1, R2, R3,
or R4 fragments are marked with double astericks "**".
ESTER: R1-C(=O)-O-R2 R1: -CH3
** R2: -NH2
Kb hydrolysis at atom # 2: 4.910E+000 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 4.910E+000 L/mol-sec
Kb Half-Life at pH 8: 1.634 days
Kb Half-Life at pH 7: 16.337 days
Description of key information
HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound
N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No. 83803 -79 -6). The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 16.337 d
- at the temperature of:
- 25 °C
Additional information
Various predicted data for the target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(CAS No. 83803-79-6) were reviewed for the hydrolysis end point which are summarized as below:
In aprediction 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 -(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(CAS No. 83803-79-6) was estimated.The estimated half-life of test chemical was estimated to be 16.337 and 1.634 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it undergoes slow to negligible hydrolysis.
In an another 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 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was predicted.The estimated half-life of N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl)methylene) cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was estimated to be 229.26 days, indicating that it is not hydrolysable.
On the basis of the above results for target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (from OECD QSAR toolbox version 3.4 and EPI Suite, 2017), it can be concluded that the test chemical N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl) methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate undergoes slow to negligible hydrolysis.
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