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EC number: 203-505-6 | CAS number: 107-58-4
Endpoint summary
Administrative data
Description of key information
Appearance/physical state/colour
On the basis of visual perception and olfactory property, test chemical was observed to be a white organic crystalline solid having no odour at 28°C and 975 hPa.
Melting point/freezing point
The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determined in range of 126°C -130°C at 967.5hPa.
Boiling point
The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be greater than 240 °C at 978.5 hPa.
Density
The bulk density and tap density was determined for the test chemical by following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.2857 g/cm3and the tap density was determined to be 0.3703 g/cm3at 36°C.
Particle size distribution (Granulometry)
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 75 micron.
Vapour pressure
The vapour pressure of test chemical was estimated to be 0.385 Pa at 25°C by using the Modified Grain method.
Partition coefficient
The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.3. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances wereButanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid,Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5.The Log Pow value was determined to be1.450dimensionless at 25°C. This value indicates that the substance is hydrophilic in nature.
Water solubility
The water solubility determination of test substance was done as per the shake flask method. The solubility was determined to be 1000 mg/l 300C.
Solubility in organic solvents / fat solubility
Gravimetric method was used to determine the solubility of the substance in organic solvent.
The experimental value of solubility of test chemical in methanol at 28°C was determined to be 3800 mg/L indicating that this substance is soluble in methanol.
Using the Soxhlet/Solvent extraction methodthesolubility of test chemical in Petroleum ether at 28°C was determined to be 3200 mg/L indicating that this substance is soluble in Petroleum ether.
Surfacetension
The study does not need to be conducted because surface activity is not a desired property of the material.
Flash point
The flash point determination of test chemical was done by closed cup method using Pensky Martin’s Flash Point Apparatus. The flash point of the test substance was determined to be greater than 200°C at 971.8 hPa.
Auto flammability
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that it is not auto-flammable.
Flammability
From the experimental values of flammability, test chemical ignited when the flame of bunsen burner having temperature of 950°C was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°C.However since such high temperatures are not found under normal circumstances of transportation and use, thus, test chemical was considered as non-flammable.
Explosiveness
The study need not to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties .
Oxidising properties
Test chemical was observed to have mild oxidising property since 549 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical . This oxidation potential was not considered strong enough for classifying the chemical as an oxidising solid. Thus, the chemical is considered as nonoxidising.
Stability in organic solvents and identity of relevant degradation products
Test chemical was observed to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.
pH
The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test dispersion was determined with the help of digital pH meter. The mean pH was determined to be 6.52 at 26.2 ° C , indicating that the substance is weakly acidic in nature.
Dissociation constant
The average experimental pKa value for test chemical was determined to be 0.00000000023366 at 28°C.
Viscosity
The study does not need to be conducted because the substance is a solid.
Additional information
Appearance/physical state/color
On the basis of visual perception and olfactory property, test chemical was observed to be a white organic crystalline solid having no odour at 28°C and 975 hPa.
Melting point/freezing point
The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determined in range of 126°C -130°C at 967.5hPa.
From other reliable sources like handbook and authoritative database, , the meting point of the test chemical was observed in the range of 128°C -130°C.
Boiling point
The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be greater than 240 °C at 978.5 hPa.
Density
The bulk density and tap density was determined for the test chemical by following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.2857 g/cm3and the tap density was determined to be 0.3703 g/cm3at 36°C.
Particle size distribution (Granulometry)
The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 75 micron.
Vapour pressure
The vapour pressure of test chemical was estimated to be 0.385 Pa at 25°C by using the Modified Grain method.
Partition coefficient
The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.3. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances wereButanone, 4-Acetylpyridine, Acetanilide, Benzyl alcohol, 4-Methoxyphenol, Phenoxyacetic acid, Phenol, 4-Methylbenzyl alcohol, Acetophenone, 2-Nitrophenol, Nitrobenzene, Cinnamyl alcohol, Benzene, Methyl benzoate, Cinnamic Acid, Toluene, 2,6-Dichlorobenzonitrile, Chlorobenzene, 2,3-Dichloroaniline, Allyl phenyl ether, Bromobenzene, Benzophenone, Ethylbenzene, 1,4-Dichlorobenzene, Diphenylamine, Naphthalene, Biphenyl, Benzyl Benzoate, 1,2,4-Trichlorobenzene, Dodecanoic acid,Diphenyl ether, n-Butylbenzene, DDT, having Pow value ranging from 0.3 to 6.5.The Log Pow value was determined to be1.450dimensionless at 25°C. This value indicates that the substance is hydrophilic in nature.
Water solubility
The water solubility determination of test substance was done as per the shake flask method. The solubility was determined to be 1000 mg/l 300C.
From other experimental report,water solubility of test chemical was determined to be 4000 mg/L at 28°C indicating that the substance is soluble in water.
Solubility in organic solvents / fat solubility
Gravimetric method was used to determine the solubility of the substance in organic solvent.
The experimental value of solubility of test chemical in methanol at 28°C was determined to be 3800 mg/L indicating that this substance is soluble in methanol.
Using the Soxhlet/Solvent extraction methodthesolubility of test chemical in Petroleum ether at 28°C was determined to be 3200 mg/L indicating that this substance is soluble in Petroleum ether.
Surface tension
The study does not need to be conducted because surface activity is not a desired property of the material.
Flash point
The flash point determination of test chemical was done by closed cup method using Pensky Martin’s Flash Point Apparatus. The flash point of the test substance was determined to be greater than 200°C at 971.8 hPa.
Auto flammability
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that it is not auto-flammable.
Flammability
From the experimental values of flammability, test chemical ignited when the flame of bunsen burner having temperature of 950°C was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°C.However since such high temperatures are not found under normal circumstances of transportation and use, thus, test chemical was considered as non-flammable.
Explosiveness
The study need not to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties .
Oxidising properties
Test chemical was observed to have mild oxidising property since 549 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical . This oxidation potential was not considered strong enough for classifying the chemical as an oxidising solid. Thus, the chemical is considered as nonoxidising.
Stability in organic solvents and identity of relevant degradation products
Test chemical was observed to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.
pH
The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test dispersion was determined with the help of digital pH meter. The mean pH was determined to be 6.52 at 26.2 ° C , indicating that the substance is weakly acidic in nature.
Dissociation constant
The average experimental pKa value for test chemical was determined to be 0.00000000023366 at 28°C.
Viscosity
The study does not need to be conducted because the substance is a solid.
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