ChemSpider 2D Image | Perfluoro(ethylcyclohexane) | C8F16

Perfluoro(ethylcyclohexane)

  • Molecular FormulaC8F16
  • Average mass400.060 Da
  • Monoisotopic mass399.974457 Da
  • ChemSpider ID9178

More details:

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

1,1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(1,1,2,2,2-pentafluoroethyl)cyclohexane
335-21-7 [RN]
Cyclohexane, undecafluoro(1,1,2,2,2-pentafluoroethyl)- [ACD/Index Name]
Perfluoro(ethylcyclohexane)
Undecafluor(pentafluorethyl)cyclohexan [German] [ACD/IUPAC Name]
Undecafluoro(pentafluoroethyl)cyclohexane [ACD/IUPAC Name]
Undecafluoro(pentafluoro-ethyl)cyclohexane
Undécafluoro(pentafluoroéthyl)cyclohexane [French] [ACD/IUPAC Name]
1-(1,1,2,2,2-Pentafluoroethyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane
4-05-00-00116 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1893561 [DBID]
NSC 4783 [DBID]
NSC4783 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 93.8±40.0 °C at 760 mmHg
Vapour Pressure: 55.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 21.6±19.1 °C
Index of Refraction: 1.273
Molar Refractivity: 39.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8336.38
ACD/KOC (pH 5.5): 22295.96
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8336.38
ACD/KOC (pH 7.4): 22295.96
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 13.6±5.0 dyne/cm
Molar Volume: 227.6±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02958
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.424e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E+004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  6.364  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -1.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.3173  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9221  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5035
 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):  7.97E+003 Pa (59.8 mm Hg)
  Log Koa (Koawin est  ): -1.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-010 
       Octanol/air (Koa) model:  1.06E-014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-008 
       Mackay model           :  3.01E-008 
       Octanol/air (Koa) model:  8.49E-013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.722E+005
      Log Koc:  5.941 

 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 = 3.152 (BCF = 1420)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E+004 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.041  hours
    Half-Life from Model Lake :        190  hours   (7.916 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    47.85  percent
    Total to Air:               52.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.2            1e+005       1000       
   Water     14.6            4.32e+003    1000       
   Soil      0.109           8.64e+003    1000       
   Sediment  71              3.89e+004    0          
     Persistence Time: 618 hr

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