ChemSpider 2D Image | Oxalyl fluoride | C2F2O2

Oxalyl fluoride

  • Molecular FormulaC2F2O2
  • Average mass94.017 Da
  • Monoisotopic mass93.986633 Da
  • ChemSpider ID9287

More details:






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

Difluorure d'éthanedioyle
Difluorure d'éthanedioyle [French] [ACD/IUPAC Name]
Ethandioyldifluorid
Ethandioyldifluorid [German] [ACD/IUPAC Name]
Ethanedioyl difluoride [ACD/Index Name] [ACD/IUPAC Name]
Oxalyl fluoride
206-630-4 [EINECS]
359-40-0 [RN]
4-02-00-01853 [Beilstein]
Difluorid kyseliny stavelove [Czech]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1743349 [DBID]
MFCD00039219 [DBID]
TL 108 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 85.6±23.0 °C at 760 mmHg
Vapour Pressure: 68.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.6±3.0 kJ/mol
Flash Point: 22.0±16.8 °C
Index of Refraction: 1.280
Molar Refractivity: 11.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.33
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.33
Polar Surface Area: 34 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 66.7±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) =  -2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  74.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2156e+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 :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.44  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.8421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4672
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.59E+004 Pa (119 mm Hg)
  Log Koa (Koawin est  ): -0.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-010 
       Octanol/air (Koa) model:  1.12E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-009 
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  9E-012 

 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): 1.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.916  hours
    Half-Life from Model Lake :        124  hours   (5.168 days)

 Removal In Wastewater Treatment:
    Total removal:              10.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                8.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.4            1e+005       1000       
   Water     42.8            360          1000       
   Soil      30.7            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 239 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  74.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2156e+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 :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.44  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7028
   Biowin2 (Non-Linear Model)     :   0.8421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4672
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.59E+004 Pa (119 mm Hg)
  Log Koa (Koawin est  ): -0.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-010 
       Octanol/air (Koa) model:  1.12E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-009 
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  9E-012 

 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): 1.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.916  hours
    Half-Life from Model Lake :        124  hours   (5.168 days)

 Removal In Wastewater Treatment:
    Total removal:              10.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.62  percent
    Total to Air:                8.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.4            1e+005       1000       
   Water     42.8            360          1000       
   Soil      30.7            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 239 hr




                    

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