ChemSpider 2D Image | cis-Perfluorodecalin | C10F18

cis-Perfluorodecalin

  • Molecular FormulaC10F18
  • Average mass462.078 Da
  • Monoisotopic mass461.971252 Da
  • ChemSpider ID10328775

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

60433-11-6 [RN]
cis-Perfluorodecalin
Naphthalene, 1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydro- [ACD/Index Name]
Octadecafluordecahydronaphthalin [German] [ACD/IUPAC Name]
Octadécafluorodécahydronaphtalène [French] [ACD/IUPAC Name]
Octadecafluorodecahydronaphthalene [ACD/IUPAC Name]
206-192-4 [EINECS]
306-94-5 [RN]
60433-12-7 [RN]
cis-1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-Octadecafluorodecahydronaphthalene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 143.1±40.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 46.4±19.1 °C
Index of Refraction: 1.296
Molar Refractivity: 46.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10916.28
ACD/KOC (pH 5.5): 27042.27
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10916.28
ACD/KOC (pH 7.4): 27042.27
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 15.4±5.0 dyne/cm
Molar Volume: 251.8±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10 deg C
    BP  (exp database):  142 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.913e-005
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6208e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E+005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.034E+004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  6.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3117
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.6467  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5062
 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):  897 Pa (6.73 mm Hg)
  Log Koa (Koawin est  ): 0.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-009 
       Octanol/air (Koa) model:  2.18E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.67E-007 
       Octanol/air (Koa) model:  1.74E-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): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.431E+006
      Log Koc:  6.871 

 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 = 3.710 (BCF = 5134)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E+005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.194  hours
    Half-Life from Model Lake :      204.2  hours   (8.507 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.87  percent
    Total to Air:               39.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            1e+005       1000       
   Water     1.25            4.32e+003    1000       
   Soil      0.0151          8.64e+003    1000       
   Sediment  97.7            3.89e+004    0          
     Persistence Time: 6.39e+003 hr

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