ChemSpider 2D Image | 1,1-Difluoro-4-methylcyclohexane | C7H12F2

1,1-Difluoro-4-methylcyclohexane

  • Molecular FormulaC7H12F2
  • Average mass134.167 Da
  • Monoisotopic mass134.090714 Da
  • ChemSpider ID10331633

More details:

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

1,1-Difluor-4-methylcyclohexan [German] [ACD/IUPAC Name]
1,1-Difluoro-4-methylcyclohexane [ACD/IUPAC Name]
1,1-Difluoro-4-méthylcyclohexane [French] [ACD/IUPAC Name]
74185-74-3 [RN]
Cyclohexane, 1,1-difluoro-4-methyl- [ACD/Index Name]
MFCD19442243 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 114.3±13.0 °C at 760 mmHg
    Vapour Pressure: 23.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.8±3.0 kJ/mol
    Flash Point: 14.7±7.7 °C
    Index of Refraction: 1.392
    Molar Refractivity: 32.6±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.05
    ACD/KOC (pH 5.5): 1084.32
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.05
    ACD/KOC (pH 7.4): 1084.32
    Polar Surface Area: 0 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 20.9±5.0 dyne/cm
    Molar Volume: 137.1±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  60.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.3
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-001  atm-m3/mole
   Group Method:   2.34E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.981E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  1.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4997
   Biowin2 (Non-Linear Model)     :   0.3498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5071
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0183
 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):  7.68E+003 Pa (57.6 mm Hg)
  Log Koa (Koawin est  ): 1.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-010 
       Octanol/air (Koa) model:  2E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-008 
       Mackay model           :  3.12E-008 
       Octanol/air (Koa) model:  1.6E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9698 E-12 cm3/molecule-sec
      Half-Life =     1.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.9
      Log Koc:  2.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.622E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.354E+018  years  
  Kb Half-Life at pH 7: 1.354E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.894 (BCF = 78.26)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.34 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.182  hours
    Half-Life from Model Lake :        110  hours   (4.584 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.89  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.31  percent
    Total to Air:               94.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.3            43           1000       
   Water     66.9            900          1000       
   Soil      1.27            1.8e+003     1000       
   Sediment  3.57            8.1e+003     0          
     Persistence Time: 117 hr

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