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EC number: 248-890-1 | CAS number: 28188-41-2
- 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

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- 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:
- Data is from modelling databases.
- Qualifier:
- according to guideline
- Guideline:
- other: refer principle below
- Principles of method if other than guideline:
- To estimate octanol water partition coefficent of test chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2)
- GLP compliance:
- not specified
- Type of method:
- other: estimated
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white) - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.43
- Temp.:
- 25 °C
- Remarks on result:
- other: other details not available
- Conclusions:
- The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile was estimated to be 2.43 at temperature 25 oC.
- Executive summary:
The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated to be 2.43 at temparature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68. By this log Pow value chemical 3-(bromomethyl)benzonitrile is considered as hydrophilic in nature.
Reference
Description of key information
The octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) was estimated to be 2.43 at temparature 25oC by using Estimation Progam Interface (EPI suite) KOWWIN progam V1.68. By this log Pow value chemical 3-(bromomethyl)benzonitrile is considered as hydrophilic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.43
- at the temperature of:
- 25 °C
Additional information
Results of different predicted data for target chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) for partition coefficient endpoint are summarized below.
In first predicted data the octanol water partition coefficent (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188 -41 -2) was estimated to be 2.43 at temperature 25oC by using Estimation Program Interface (EPI suite) KOWWIN program V1.68.
In another predicted data study the octanol water partition coefficient (log Pow) of chemical 3-(bromomethyl)benzonitrile (CAS no. 28188-41-2) was estimated by using Advanced Chemistry Development /I-lab predictive module and authoritative database Chemspider of Royal Society of Chemistry . Log Pow value estimated to be 2.36 at temperature 25oC.
On the basis of both the studies log Pow value falls in range of 2.36 -2.43 therefore it is concluded that test chemical 3-(bromomethyl)benzonitrile can be considered as hydrophilic in nature.
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