ChemSpider 2D Image | 2,2-Difluorocyclohexanone | C6H8F2O

2,2-Difluorocyclohexanone

  • Molecular FormulaC6H8F2O
  • Average mass134.124 Da
  • Monoisotopic mass134.054321 Da
  • ChemSpider ID10329333

More details:

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

2,2-Difluorcyclohexanon [German] [ACD/IUPAC Name]
2,2-Difluorocyclohexanone [ACD/IUPAC Name]
2,2-Difluorocyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,2-difluoro- [ACD/Index Name]
1,1-Difluoro-2-oxocyclohexane
2,2-Difluorocyclohexan-1-one
2,2-Difluorocyclohexan-1-one|1,1-Difluoro-2-oxocyclohexane
29548-93-4 [RN]
MFCD21338320

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 131.5±40.0 °C at 760 mmHg
    Vapour Pressure: 9.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.9±3.0 kJ/mol
    Flash Point: 43.8±21.5 °C
    Index of Refraction: 1.396
    Molar Refractivity: 28.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 2.36
    ACD/KOC (pH 5.5): 64.29
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 2.36
    ACD/KOC (pH 7.4): 64.29
    Polar Surface Area: 17 Å2
    Polarizability: 11.2±0.5 10-24cm3
    Surface Tension: 24.4±5.0 dyne/cm
    Molar Volume: 117.2±5.0 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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.506e+004
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5526.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.859E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -2.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5066
   Biowin2 (Non-Linear Model)     :   0.2550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3701
 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):  929 Pa (6.97 mm Hg)
  Log Koa (Koawin est  ): 2.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E-009 
       Octanol/air (Koa) model:  2.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-007 
       Mackay model           :  2.58E-007 
       Octanol/air (Koa) model:  1.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3737 E-12 cm3/molecule-sec
      Half-Life =     1.678 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.21
      Log Koc:  1.571 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.000202 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.539  hours
    Half-Life from Model Lake :      146.6  hours   (6.109 days)

 Removal In Wastewater Treatment:
    Total removal:              10.62  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.84            40.3         1000       
   Water     52.5            900          1000       
   Soil      37.5            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 267 hr

    Click to predict properties on the Chemicalize site


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