ChemSpider 2D Image | Undecafluorocyclohexane | C6HF11

Undecafluorocyclohexane

  • Molecular FormulaC6HF11
  • Average mass282.055 Da
  • Monoisotopic mass281.990265 Da
  • ChemSpider ID60874

More details:

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

1,1,2,2,3,3,4,4,5,5,6-Undecafluorocyclohexane
308-24-7 [RN]
Cyclohexane, undecafluoro- [ACD/Index Name]
Undecafluorcyclohexan [German] [ACD/IUPAC Name]
Undecafluorocyclohexane [ACD/IUPAC Name]
Undécafluorocyclohexane [French] [ACD/IUPAC Name]
206-213-7 [EINECS]
MFCD00046337 [MDL number]
Perfluorocyclohexyl hydride

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

NSC93888 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      317 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 308247; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 68.6±40.0 °C at 760 mmHg
Vapour Pressure: 150.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.7±3.0 kJ/mol
Flash Point: 2.2±19.1 °C
Index of Refraction: 1.274
Molar Refractivity: 29.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.93
ACD/KOC (pH 5.5): 1012.66
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.93
ACD/KOC (pH 7.4): 1012.66
Polar Surface Area: 0 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 12.9±5.0 dyne/cm
Molar Volume: 169.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  62.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  195  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  62 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.568
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  4.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3064
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5153  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6736  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4147
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7956
 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):  2.55E+004 Pa (191 mm Hg)
  Log Koa (Koawin est  ): -0.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-010 
       Octanol/air (Koa) model:  3.43E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-009 
       Mackay model           :  9.42E-009 
       Octanol/air (Koa) model:  2.74E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0040 E-12 cm3/molecule-sec
      Half-Life =  2649.194 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.678E+004
      Log Koc:  4.428 

 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 = 1.739 (BCF = 54.85)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  259 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.714  hours
    Half-Life from Model Lake :      159.5  hours   (6.647 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.54  percent
    Total to Air:               96.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.3            6.36e+004    1000       
   Water     49.2            4.32e+003    1000       
   Soil      0.366           8.64e+003    1000       
   Sediment  2.16            3.89e+004    0          
     Persistence Time: 185 hr

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