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EC number: 218-441-4 | CAS number: 2152-64-9
- 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:
- 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:
- 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 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride
- Molecular formula: C37H29N3.ClH
- Molecular weight: 552.118 g/mol
- Smiles notation: C(\c1ccc(Nc2ccccc2)cc1)(c1ccc(Nc2ccccc2)cc1)=C1/C=C\C(=N/c2ccccc2)C=C1.Cl
- InChl: 1S/C37H29N3.ClH/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;/h1-27,38-39H;1H
- Substance type: Organic
- Physical state: solid - Radiolabelling:
- not specified
- Analytical monitoring:
- not specified
- Transformation products:
- not specified
- Key result
- DT50:
- 183.611 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-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride was estimated to be 184 days, indicating that it is not hydrolysable.
- Executive summary:
Hydrolysis of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS no. 2152 -64 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. The estimated half-life of N-phenyl-4 -[[4 -(phenylamino)phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene] methyl]aniline monohydrochloride was estimated to be 184 days, indicating that it is not hydrolysable.
Reference
Estimation
method: Takes average value from the 6 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and "h" )
and "i" )
and ("j"
and (
not "k")
)
)
and "l" )
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and ("q"
and "r" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR Aryl
OR Azomethine OR Ketimine OR No functional group found by Organic
Functional groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkene OR Aromatic amine OR Aryl
OR Azomethine OR Ketimine OR No functional group found OR Overlapping
groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Nitrogen, one aromatic
attach [-N] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aromatic
Carbon [C] OR Nitrogen, two or tree olefinic attach [>N-] OR No
functional group found OR Olefinic carbon [=CH- or =C<] by Organic
functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Amine OR Aromatic compound OR No
functional group found OR Secondary amine OR Secondary aromatic amine by
Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found AND Non-specific
AND Non-specific >> Incorporation into DNA/RNA, due to structural
analogy with nucleoside bases AND Non-specific >> Incorporation into
DNA/RNA, due to structural analogy with nucleoside bases >> Specific
Imine and Thione Derivatives AND Radical AND Radical >> Radical
mechanism via ROS formation (indirect) AND Radical >> Radical mechanism
via ROS formation (indirect) >> Specific Imine and Thione Derivatives
AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1
>> Nucleophilic substitution on diazonium ions >> Specific Imine and
Thione Derivatives by DNA binding by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Carbamoylation
after isocyanate formation OR AN2 >> Carbamoylation after isocyanate
formation >> N-Hydroxylamines OR Radical >> Radical mechanism via ROS
formation (indirect) >> N-Hydroxylamines OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack
after metabolic nitrenium ion formation >> N-Hydroxylamines OR SN2 OR
SN2 >> Alkylation, direct acting epoxides and related OR SN2 >>
Alkylation, direct acting epoxides and related >> Epoxides and
Aziridines by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not calculated by Biodeg BioHC
half-life (Biowin) ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Biodegrades Fast AND Does NOT
Biodegrade Fast by Biodeg probability (Biowin 1) ONLY
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Moderate AND Not calculated by
Hydrolysis half-life (pH 6.5-7.4) ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Metalloids OR
Metals OR Transition Metals by Groups of elements
Domain
logical expression index: "l"
Similarity
boundary:Target:
C1=CC(=Nc2ccccc2)C=CC1=C(c1ccc(Nc2ccccc2)cc1)c1ccc(Nc2ccccc2)cc1_Cl
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Not categorized AND Tamoxifen
(Hepatotoxicity) Alert by Repeated dose (HESS)
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aliphatic amines (Mucous
membrane irritation) Rank C OR Aliphatic nitriles (Hepatotoxicity) Rank
B by Repeated dose (HESS)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4
g/kg AND Exclusion rules not met AND Group All log Kow > 9 AND Group All
Melting Point > 200 C AND Group CN Aqueous Solubility < 0.0001 g/L AND
Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND
Group CN log Kow > 5.5 AND Group CN Melting Point > 180 C AND Group CN
Molecular Weight > 290 g/mol AND Group CN Vapour Pressure < 0.001 Pa by
Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m by Skin irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "q"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is >= 235
Da
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of Molecular weight which is <= 310
Da
Description of key information
Hydrolysis of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS no. 2152 -64 -9) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of N-phenyl-4 -[[4 -(phenylamino)phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene] methyl]aniline monohydrochloride was estimated to be 184 days, indicating that it is not hydrolysable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 184 d
Additional information
Hydrolysis of N-phenyl-4-[[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl]aniline monohydrochloride (CAS no. 2152 -64 -9) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. The estimated half-life of N-phenyl-4 -[[4 -(phenylamino)phenyl][4 -(phenylimino)cyclohexa-2,5 -dien-1 -ylidene] methyl]aniline monohydrochloride was estimated to be 184 days, indicating that it is not hydrolysable.
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