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EC number: 473-390-7 | CAS number: -
- 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

Additional physico-chemical information
Administrative data
- Endpoint:
- other: molecular bond strength and topology
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 8 Dec - 10 Dec 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation by accepted quantum chemical software
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Bond lengths and bond dissociation energy (BDE) using Spartan 14 software (trial version)
- GLP compliance:
- no
Test material
- Reference substance name:
- -
- EC Number:
- 473-390-7
- EC Name:
- -
- Cas Number:
- 1093615-61-2
- Molecular formula:
- C7F15NO
- IUPAC Name:
- 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)morpholine; 2,2,3,3,5,5,6,6-octafluoro-4-(1,1,2,2,3,3,3-heptafluoropropyl)morpholine
- Details on test material:
- - Name of test material (as cited in study report): PF-NIPM (perfluoro-N-isopropylmorpholine), PF-NNPM (perfluoro-N-n-propylmorpholine)
- Smiles notation (if other than submission substance):
PF-NIPM: FC1(F)N(C(F)(F)C(F)(F)OC1(F)F)C(F)(C(F)(F)F)C(F)(F)F
PF-NNPM: FC1(F)N(C(F)(F)C(F)(F)OC1(F)F)C(F)(F)C(F)(F)C(F)(F)F
Constituent 1
Results and discussion
- Results:
- The perfluorinated structures have higher bond energies and shorter carbon-nitrogen bond lengths than the corresponding hydrocarbons. As expected, carbon-fluorine bonds were longer than the analogous carbon-hydrogen bonds. A different molecular topology is expected due to fluorination.
Any other information on results incl. tables
Table 1. Modeled bond energy of the perfluoronated compounds and the corresponding hydrocarbons |
||||
Bond |
Bond Energy (KJ/mol) |
|||
Structure |
PF-NIPM |
HC-NIPM |
PF-NNPM |
HC-NNPM |
N-C |
-740.0 |
-633.5 |
-819.3 |
-698.1 |
C-F or C-H |
-500.1 |
-479.9 |
-462.4 |
-447.5 |
|
Bond Energy (eV) |
|||
Structure |
PF-NIPM |
HC-NIPM |
PF-NNPM |
HC-NNPM |
N-C |
-7.7 |
-6.6 |
-8.5 |
-7.2 |
C-F or C-H |
-5.2 |
-5.0 |
-4.8 |
-4.6 |
Table 2. Modeled bond length of the perfluorinated compounds and the corresponding hydrocarbons |
||||
Bond |
Bond Length (Å) |
|||
Structure |
PF-NIPM |
HC-NIPM |
PF-NNPM |
HC-NNPM |
N-C |
1.4560 |
1.4723 |
1.4629 |
1.4804 |
C-F or C-H |
1.3558 |
1.0961 |
1.3540 |
1.0980 |
Applicant's summary and conclusion
- Conclusions:
- Calculated bond energies were higher in the perfluorinated structures relative to hydrocarbon analogs, and C-N bonds were shorter. Overall molecular topology is expected to be different between hydrocarbon and fluorocarbon analogs.
- Executive summary:
Molecular characteristics of two FC-770 isomers and the corresponding hydrocarbon analogs were modeled using Spartan 14 (trial version) software. The calculated bond energies were higher in the perfluorinated structures, and C-N bonds were shorter. Overall molecular topology is expected to be different between hydrocarbon and fluorocarbon analogs.
This study uses accepted, off-the-shelf molecular modeling software. It considered reliable with restrictions, and suitable for use in Risk Assessment and PBT analysis.
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