ChemSpider 2D Image | 1,1-Difluorocyclohexane | C6H10F2

1,1-Difluorocyclohexane

  • Molecular FormulaC6H10F2
  • Average mass120.140 Da
  • Monoisotopic mass120.075058 Da
  • ChemSpider ID144283

More details:

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

1,1-Difluorcyclohexan [German] [ACD/IUPAC Name]
1,1-Difluorocyclohexane [ACD/IUPAC Name]
1,1-Difluorocyclohexane [French] [ACD/IUPAC Name]
2-[(Trimethylsilyl)ethynyl]aniline [ACD/IUPAC Name]
Cyclohexane, 1,1-difluoro- [ACD/Index Name]
[371-90-4] [RN]
1,1-Difluorocyclohexane [371-90-4]
371-90-4 [RN]
4,4-Difluorocyclohexane
4217-66-7 [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 95.8±13.0 °C at 760 mmHg
    Vapour Pressure: 51.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.1±3.0 kJ/mol
    Flash Point: 4.9±7.7 °C
    Index of Refraction: 1.384
    Molar Refractivity: 28.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.86
    ACD/KOC (pH 5.5): 595.67
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.86
    ACD/KOC (pH 7.4): 595.67
    Polar Surface Area: 0 Å2
    Polarizability: 11.1±0.5 10-24cm3
    Surface Tension: 20.5±5.0 dyne/cm
    Molar Volume: 119.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  74.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  121  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  54.86
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-001  atm-m3/mole
   Group Method:   1.38E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  1.336  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5064
   Biowin2 (Non-Linear Model)     :   0.3964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5557
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  1.56E+004 Pa (117 mm Hg)
  Log Koa (Koawin est  ): 1.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-010 
       Octanol/air (Koa) model:  1.01E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-009 
       Mackay model           :  1.54E-008 
       Octanol/air (Koa) model:  8.07E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2805 E-12 cm3/molecule-sec
      Half-Life =     2.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.124E-020  L/mol-sec
  Kb Half-Life at pH 8: 7.030E+017  years  
  Kb Half-Life at pH 7: 7.030E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.32)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.38 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.119  hours
    Half-Life from Model Lake :      104.1  hours   (4.338 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.82  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:               97.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.1            60           1000       
   Water     64.6            900          1000       
   Soil      1               1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 121 hr

    Click to predict properties on the Chemicalize site


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