ChemSpider 2D Image | difluoroketone | CF2O

difluoroketone

  • Molecular FormulaCF2O
  • Average mass66.007 Da
  • Monoisotopic mass65.991722 Da
  • ChemSpider ID9246

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

206-534-2 [EINECS]
353-50-4 [RN]
Carbonic difluoride [ACD/Index Name]
Carbonyl difluoride [ACD/IUPAC Name]
Carbonyldifluorid [German] [ACD/IUPAC Name]
difluoroketone
Difluorure de carbonyle [French] [ACD/IUPAC Name]
α,α-difluoroketone
Carbon difluoride oxide
Carbon fluoride oxide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 6010 [DBID]
RCRA waste no. U033 [DBID]
RCRA waste number U033 [DBID]
UN2417 [DBID]

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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