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EC number: 428-650-4 | CAS number: 153719-23-4
- 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
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- 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
- Qualifier:
- no guideline followed
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5E+06 OH/cm3
- Degradation rate constant: 248.9383 E-12 cm3/molecule-sec (12-hours day)
- Temperature for which rate constant was calculated: Not reported
- Computer programme: Atmospheric Oxidation program (AOP) v1.82 (1996)
- SMILES used: CN1C(=NN(=O) (=O))N(Cc2cnc(s2)CL)COC1
- Molecular weight: 291.71 g/mol - Key result
- DT50:
- 2.37 h
- Test condition:
- calculated with 1.5E6 OH-Radicals/cm3 and a 12 hours day
- Reaction with:
- OH radicals
- Rate constant:
- 0 m³ molecule-1 s-1
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The atmospheric oxidation half-life of the test substance was estimated to be 2.37 hours (calculated with 1.5E6 OH-Radicals/cm3 and a 12 hours day), with a degradation rate of 54.1214 E-12 cm3/molecule-sec.
Reference
RESTRICTIVE RATE ESTIMATION
In the case of unknown structural elements, the estimation accuracy decreases in the same way as the chemical similarity of the used fragments in comparison with the real structure decreases. For the chemical class of Nitro-guanidines, where the test substance belongs to, so far no measured rate values are known. Based on the well experienced chemical reactivity in the sequence amine - amide - urea it is supposed, that the fragments taken to represent the nitro-guanidine group overestimate the reactivity against an OH radical reaction. With respect to the lack of experimental data, the oxidation rate was recalculated restrictively.
DETAILS OF ESTIMATION PROCEDURE
AOPbased Hydrogen Abstraction Calculation:
Kprim = 0.136 F(-N<) = 0.136(9.300) = 1.265
Ksec = 0.934 F(-Aromatic)F(-N<) = 0.934(1.000)(9.300) = 8.686
Ksec = 0.934 F(-O-)F(-N<) = 0.934(6.100)(9.300) = 52.986
Kse6 = 0.934 F(-N<)F(-O-) = 0.934(9.300)(6.100) = 52.986
H Abstraction TOTAL (E-12cm3/molecule-sec) = 115.923
AOPbased Reaction Rates With Nitrogen, Sulfur and -OH:
K(>N-)(E-12 cm3/molecule-sec) = 66.000
K(>N-)(E-12 cm3/molecule-sec) = 66.000
AOPbased OH Addition to Aromatic Rings Calculation:
Es+ = sp+(-CH2-**)+ sm+(-CL) + = 0.104
Most negative Es+ = 0.104
Log Kar = -11.8539 - l.34(Es+)cm3/molecule-sec
where -11.8539 is the measured parent value for thiazole
Ring #1 Kar = 1.016 E-12 cm3/molecule-sec
TOTAL Kar (E-12 cm3/molecule-sec) = 1.016
**ASSUMED Values designatedby:
ModifiedHydrogen Abstraction Calculation:
(restrictive: for the nitro-guanidine group is taken the group rate constant and the substituent factor of an urea):
Kprirn = 0.136 F(-NC(=O)) = 0.136(4.100) = 0.558
Ksec = 0.93( F(-NC(=O))F(-O-) = 0.934(4.100)(6.100) = 23.359
Ksec = 0.934 F(-O-)F(-NC(=O)) = 0.934(6.100) (4.100) = 23.359
Ksec = 0.934 F(-Arornatic)F(-N-C(=O)) = 0.934(1.000)(4.100) = 3.829
H Abstraction TOTAL (E-12cm3/rnolecule-sec) = 51.106
ModifiedReaction Rates With Nitrogen. Sulfur and -OH:
K(-NC(=O)N**)(E-12 cm3/rnolecule-sec) = 1.000
K(-NC(=O)N**)(E-12 cm3/rnolecule-sec) = 1.000
OVERALL OH Rate Constant mod. (E-12 cm3/rnolecule-sec) = 54.121
Description of key information
Atmospheric oxidation half-life = 2.37h, AOP QSAR, Stamm 1998
Key value for chemical safety assessment
- Half-life in air:
- 2.37 h
- Degradation rate constant with OH radicals:
- 0 m³ molecule-1 s-1
Additional information
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