difluoroketone CF2O structure

Flashcard maker : Judith Simpson

Molecular Formula CF2O
Average mass 66.007 Da
Density 1.2±0.1 g/cm3
Boiling Point -83.1±9.0 °C at 760 mmHg
Flash Point -74.0±12.9 °C
Molar Refractivity 7.0±0.3 cm3
Polarizability 2.8±0.5 10-24cm3
Surface Tension 10.7±3.0 dyne/cm
Molar Volume 53.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -114 °C SynQuest
      -111.2 °C Jean-Claude Bradley Open Melting Point Dataset 19953
      -114 °C SynQuest 52268, 2116-2-02
    • Experimental Boiling Point:

      -118 F (-83.3333 °C)
      NIOSH FG6125000
      -83 °C SynQuest 52268, 2116-2-02
    • Experimental Ionization Potent:

      13.02 Ev NIOSH FG6125000
    • Experimental Vapor Pressure:

      55.4 atm (42104 mmHg)
      NIOSH FG6125000
      814 mmHg SynQuest
      814 °C SynQuest 52268
      814 mmHg SynQuest 52268, 2116-2-02
    • Experimental Flash Point:

    • Experimental Freezing Point:

      -173 F (-113.8889 °C)
      NIOSH FG6125000
    • Experimental Gravity:

      -114 g/mL SynQuest 2116-2-02
      1.139 g/mL SynQuest 2116-2-02
    • Experimental Solubility:

      Reacts NIOSH FG6125000
  • Miscellaneous
    • Appearance:

      Colorless gas with a pungent and very irritating odor. [Note: Shipped as a liquefied compressed gas.] NIOSH FG6125000
    • Safety:

      Highly toxic/Corrosive/moisture sensitive SynQuest 2116-2-02, 52268
      R26/27/28,R29,R34,R39,R41,R44 SynQuest 2116-2-02, 52268
      S9,S23,S24/25,S26,S36/37/39,S38,S45,S47 SynQuest 2116-2-02, 52268
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH FG6125000
    • Exposure Routes:

      inhalation, skin and/or eye contact NIOSH FG6125000
    • Symptoms:

      Irritation eyes, skin, mucous membrane, respiratory system; eye, skin burns; lacrimation (discharge of tears); cough, pulmonary edema, dyspnea (breathing difficulty); chronic exposure: gastrointestina
      l pain, muscle fibrosis, skeletal fluorosis; liquid: frostbite NIOSH FG6125000
    • Target Organs:

      Eyes, skin, respiratory system, bone NIOSH FG6125000
    • Incompatibility:

      Heat, moisture, hexafluoroisopropyl-ideneamino-lithium [Note: Reacts with water to form hydrogen fluoride & carbon dioxide.] NIOSH FG6125000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: No recommendation Change: No recommendation Provide: Frostbite wash NIOSH FG6125000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (5 mg/m 3 ) ST 5 ppm (15 mg/m 3 ) OSHA PEL ?: none NIOSH FG6125000

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: -83.1±9.0 °C at 760 mmHg
Vapour Pressure: 29232.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 18.0±3.0 kJ/mol
Flash Point: -74.0±12.9 °C
Index of Refraction: 1.208
Molar Refractivity: 7.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.57
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.57
Polar Surface Area: 17 Å2
Polarizability: 2.8±0.5 10-24cm3
Surface Tension: 10.7±3.0 dyne/cm
Molar Volume: 53.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -3.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -118.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.8E+004 (Mean VP of Antoine & Grain methods)
 MP (exp database): -111.2 deg C
 BP (exp database): -84.5 deg C
 VP (exp database): 4.45E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.4488e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.88E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.601E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.34 (KowWin est)
 Log Kaw used: 0.300 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): -1.640
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7161
 Biowin2 (Non-Linear Model) : 0.8881
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0533 (weeks )
 Biowin4 (Primary Survey Model) : 3.7525 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5505
 Biowin6 (MITI Non-Linear Model): 0.0006
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.93E+006 Pa (4.45E+004 mm Hg)
 Log Koa (Koawin est ): -1.640
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.06E-013 
 Octanol/air (Koa) model: 5.62E-015 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-011 
 Mackay model : 4.04E-011 
 Octanol/air (Koa) model: 4.5E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.94E-011 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.211
 Log Koc: 0.345 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -1.34 (estimated)

 Volatilization from Water:
 Henry LC: 0.0488 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8388 hours (50.33 min)
 Half-Life from Model Lake : 77.28 hours (3.22 days)

 Removal In Wastewater Treatment:
 Total removal: 94.98 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.32 percent
 Total to Air: 94.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.5 1e+005 1000 
 Water 42.6 360 1000 
 Soil 0.81 720 1000 
 Sediment 0.078 3.24e+003 0 
 Persistence Time: 145 hr


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