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EC number: 273-159-9 | CAS number: 68951-62-2
- 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
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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. Refer to 'Overall remarks' for applicability domain and attached background material for chemical fragments and values used by the HYDRO program to calculate hydrolysis rate constants.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB, the hydrolysis half life values were estimated for the individual components using SMILES codes as the input parameter.
- GLP compliance:
- no
- Transformation products:
- not specified
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Remarks on result:
- other: Predicted data
- Remarks:
- Not hydrolysable
- Validity criteria fulfilled:
- yes
- Conclusions:
- Under study conditions, the test substance is expected to be hydrolytically stable.
- Executive summary:
The hydrolysis half-life of the test substance, C16-18 AMP, was estimated using the HYDROWIN v2.00 program of EPI Suite v4.11. Since the test substance is a UVCB, hydrolysis half-life values were estimated for the individual components using SMILES codes as the input parameter. The major constituents were detected to be ‘amides’ which are known to hydrolyse extremely slowly at 25°C and pH,7 with half-lives measured in centuries. Further presence of electronegative groups on carbon or nitrogen is also known to greatly accelerate base-catalysed hydrolysis, but alkyl groups on nitrogen retard both acid and base-catalysed processes. No neutral hydrolysis was evident (Mabey and Mill, 1978). Therefore, considering that the test substance is an ‘amide’ with long alkyl groups (ranging from C16-18 carbon chains) bonded to the carbonyl atom and alkyl group to the nitrogen atom, both of which are electron-donating groups known to retard the acidic or basic hydrolysis process, the hydrolysis half-life values for the test substance can be assumed to be in centuries or >1 year. This is supported by higher experimental half-life values available for two short chain amides: N-methylacetamide and acetamide (US EPA, 2018). Hence, the test substance is expected to be hydrolytically stable (US EPA, 2012)
Reference
QSAR Prediction results
Chemical names | SMILES | Hydrolysis (Half life) |
N-(1-Hydroxy-2-Methylpropan-2-yl) Hexadecanamide | CCCCCCCCCCCCCCCC(=O)NC(C)(C)CO | >1 year (assumed based on structure and experimental half-lives of known amides) |
N-(1-Hydroxy-2-Methylpropan-2-yl) Octadecanamide | CCCCCCCCCCCCCCCCCC(=O)NC(C)(C)CO | >1 year (assumed based on structure and experimental half-lives of known amides) |
Methyl Stearate | CCCCCCCCCCCCCCCCCC(=O)OC | 266 days (at pH 8) |
Methyl palmitate | CCCCCCCCCCCCCCCC(=O)OC | 266 days (at pH 8) |
Hydrolysis
SMILES : CCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
CHEM : |
MOL FOR: C20 H41 N1 O2 |
MOL WT : 327.56 |
--------------------------- HYDROWIN v2.00 Results --------------------------- |
Hydrolyzable Function detected: Amides |
-C-C(=O)-N-C- |
With the exception of a few halogenated acetamides, most amides |
hydrolyze to acids extremely slowly at 25 degC and pH7 with half-lives |
measured in centuries. Electronegative groups on carbon or nitrogen |
greatly accelerate base catalyzed hydrolysis, but alkyl groups on |
nitrogen retard both acid and base catalyzed processes. No neutral |
hydrolysis is evident (Mabey and Mill, 1978). Selected amides |
half-lives include: |
Half-Live (in years at 25C, pH7) |
Acetamide 3950 |
Chloroacetamide 1.46 |
Dichloroacetamide 0.73 |
Trichloroacetamide 0.23 |
N-Methylacetamide 38000 |
Additional experimental amide data are available in the HYDRO on-line |
User Guide (help file). |
SMILES : CCCCCCCCCCCCCCCCCC(=O)NC(C)(C)CO |
CHEM : |
MOL FOR: C22 H45 N1 O2 |
MOL WT : 355.61 |
--------------------------- HYDROWIN v2.00 Results --------------------------- |
Hydrolyzable Function detected: Amides |
-C-C(=O)-N-C- |
With the exception of a few halogenated acetamides, most amides |
hydrolyze to acids extremely slowly at 25 degC and pH7 with half-lives |
measured in centuries. Electronegative groups on carbon or nitrogen |
greatly accelerate base catalyzed hydrolysis, but alkyl groups on |
nitrogen retard both acid and base catalyzed processes. No neutral |
hydrolysis is evident (Mabey and Mill, 1978). Selected amides |
half-lives include: |
Half-Live (in years at 25C, pH7) |
Acetamide 3950 |
Chloroacetamide 1.46 |
Dichloroacetamide 0.73 |
Trichloroacetamide 0.23 |
N-Methylacetamide 38000 |
Additional experimental amide data are available in the HYDRO on-line |
User Guide (help file). |
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC |
CHEM : |
MOL FOR: C19 H38 O2 |
MOL WT : 298.51 |
--------------------------- 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: n-Octyl- |
R2: -CH3 |
Kb hydrolysis at atom # 18: 3.016E-002 L/mol-sec |
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec |
Kb Half-Life at pH 8: 266.000 days |
Kb Half-Life at pH 7: 7.283 years |
SMILES : CCCCCCCCCCCCCCCC(=O)OC |
CHEM : |
MOL FOR: C17 H34 O2 |
MOL WT : 270.46 |
--------------------------- 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: n-Octyl- |
R2: -CH3 |
Kb hydrolysis at atom # 16: 3.016E-002 L/mol-sec |
Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec |
Kb Half-Life at pH 8: 266.000 days |
Kb Half-Life at pH 7: 7.283 years |
Description of key information
Based on the results of the HYDROWIN v2.00 program for the individual constituents, the test substance can be overall considered to be hydrolytically stable.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 1 yr
- at the temperature of:
- 25 °C
Additional information
The hydrolysis half-life of the test substance, C16-18 AMP, was estimated using the HYDROWIN v2.00 program of EPI Suite v4.11. Since the test substance is a UVCB, hydrolysis half-life values were estimated for the individual components using SMILES codes as the input parameter. The major constituents were detected to be ‘amides’ which are known to hydrolyse extremely slowly at 25°C and pH,7 with half-lives measured in centuries. Further presence of electronegative groups on carbon or nitrogen is also known to greatly accelerate base-catalysed hydrolysis, but alkyl groups on nitrogen retard both acid and base-catalysed processes. No neutral hydrolysis was evident (Mabey and Mill, 1978). Therefore, considering that the test substance is an ‘amide’ with long alkyl groups (ranging from C16-18 carbon chains) bonded to the carbonyl atom and alkyl group to the nitrogen atom, both of which are electron-donating groups known to retard the acidic or basic hydrolysis process, the hydrolysis half-life values for the test substance can be assumed to be in centuries or >1 year. This is supported by higher experimental half-life values available for two short chain amides: N-methylacetamide and acetamide (US EPA, 2018). Hence, the test substance is expected to be hydrolytically stable (US EPA, 2012).
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