ChemSpider 2D Image | Undecafluorohexanoyl fluoride | C6F12O

Undecafluorohexanoyl fluoride

  • Molecular FormulaC6F12O
  • Average mass316.044 Da
  • Monoisotopic mass315.975739 Da
  • ChemSpider ID61050

More details:

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

2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexanoyl fluoride
355-38-4 [RN]
Fluorure d'undécafluorohexanoyle [French] [ACD/IUPAC Name]
Hexanoyl fluoride, 2,2,3,3,4,4,5,5,6,6,6-undecafluoro- [ACD/Index Name]
Hexanoyl fluoride, undecafluoro-
Undecafluorhexanoylfluorid [German] [ACD/IUPAC Name]
Undecafluorohexanoyl fluoride [ACD/IUPAC Name]
206-582-4 [EINECS]
MFCD08458179 [MDL number]
Perfluorohexanoyl fluoride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 77.5±40.0 °C at 760 mmHg
    Vapour Pressure: 96.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 31.9±3.0 kJ/mol
    Flash Point: 18.0±21.5 °C
    Index of Refraction: 1.264
    Molar Refractivity: 31.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 961.04
    ACD/KOC (pH 5.5): 4749.47
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 961.04
    ACD/KOC (pH 7.4): 4749.47
    Polar Surface Area: 17 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 13.6±3.0 dyne/cm
    Molar Volume: 190.3±3.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.24
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44817 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6591
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5036  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5008
 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):  1.25E+004 Pa (93.5 mm Hg)
  Log Koa (Koawin est  ): 0.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-010 
       Octanol/air (Koa) model:  1.99E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.69E-009 
       Mackay model           :  1.93E-008 
       Octanol/air (Koa) model:  1.59E-010 

 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): 1.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4437
      Log Koc:  3.647 

 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 = 1.991 (BCF = 97.93)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.34 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.814  hours
    Half-Life from Model Lake :      168.9  hours   (7.036 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     6.74  percent
    Total to Air:               93.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       46.8            1e+005       1000       
   Water     47.7            4.32e+003    1000       
   Soil      0.493           8.64e+003    1000       
   Sediment  5.05            3.89e+004    0          
     Persistence Time: 191 hr

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