ChemSpider 2D Image | 1,1,2,2,3,4,4,5,6-Nonafluorocyclohexane | C6H3F9

1,1,2,2,3,4,4,5,6-Nonafluorocyclohexane

  • Molecular FormulaC6H3F9
  • Average mass246.074 Da
  • Monoisotopic mass246.009109 Da
  • ChemSpider ID81931

More details:

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

1,1,2,2,3,4,4,5,6-Nonafluorcyclohexan [German] [ACD/IUPAC Name]
1,1,2,2,3,4,4,5,6-Nonafluorocyclohexane [ACD/IUPAC Name]
1,1,2,2,3,4,4,5,6-Nonafluorocyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,1,2,2,3,4,4,5,6-nonafluoro- [ACD/Index Name]
1H,2H,4H-Nonafluorocyclohexane
22150-51-2 [RN]
22686-82-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 95.4±40.0 °C at 760 mmHg
Vapour Pressure: 51.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.1±3.0 kJ/mol
Flash Point: 13.1±19.1 °C
Index of Refraction: 1.289
Molar Refractivity: 28.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.00
ACD/KOC (pH 5.5): 230.13
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.00
ACD/KOC (pH 7.4): 230.13
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 13.5±5.0 dyne/cm
Molar Volume: 159.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  72.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  130  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.51
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  3.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0786
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.0324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3766
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0483
 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):  1.69E+004 Pa (127 mm Hg)
  Log Koa (Koawin est  ): -0.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-010 
       Octanol/air (Koa) model:  6.5E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-009 
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  5.2E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0054 E-12 cm3/molecule-sec
      Half-Life =  1974.854 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+004
      Log Koc:  4.064 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.222E-015  L/mol-sec
  Kb Half-Life at pH 8: 9.885E+012  years  
  Kb Half-Life at pH 7: 9.885E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.496 (BCF = 31.35)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  65.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.601  hours
    Half-Life from Model Lake :        149  hours   (6.208 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:               98.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.4            4.74e+004    1000       
   Water     48.3            1.44e+003    1000       
   Soil      0.393           2.88e+003    1000       
   Sediment  0.856           1.3e+004     0          
     Persistence Time: 173 hr

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