ChemSpider 2D Image | Difluoroacetic anhydride | C4H2F4O3

Difluoroacetic anhydride

  • Molecular FormulaC4H2F4O3
  • Average mass174.051 Da
  • Monoisotopic mass173.994003 Da
  • ChemSpider ID2054457

More details:

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

2,2-Difluoroacetyl 2,2-difluoroacetate
401-67-2 [RN]
Anhydride difluoroacétique [French] [ACD/IUPAC Name]
Difluoressigsäureanhydrid [German] [ACD/IUPAC Name]
Difluoroacetic anhydride [ACD/IUPAC Name]
(2,2-difluoroacetyl) 2,2-difluoroacetate
[401-67-2] [RN]
1,1,5,5-Tetrafluoro-3-oxapentan-2,4-dione
2,2-difluoroacetic anhydride
97%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02093315 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 93.6±35.0 °C at 760 mmHg
Vapour Pressure: 49.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 11.3±20.8 °C
Index of Refraction: 1.314
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.08
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.08
Polar Surface Area: 43 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 21.6±3.0 dyne/cm
Molar Volume: 117.7±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  31.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  600  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.897e+005
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89609 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.526E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -1.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.6312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8145  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5044
 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):  7.99E+004 Pa (599 mm Hg)
  Log Koa (Koawin est  ): 0.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-011 
       Octanol/air (Koa) model:  1.18E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-009 
       Mackay model           :  3.01E-009 
       Octanol/air (Koa) model:  9.42E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0106 E-12 cm3/molecule-sec
      Half-Life =  1006.403 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.495E+007  L/mol-sec
  Kb Half-Life at pH 8:       0.020  seconds
  Kb Half-Life at pH 7:       0.198  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000559 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.728  hours
    Half-Life from Model Lake :      140.4  hours   (5.849 days)

 Removal In Wastewater Treatment:
    Total removal:              21.15  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               19.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.6            2.41e+004    1000       
   Water     42.4            360          1000       
   Soil      18.9            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 189 hr

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