ChemSpider 2D Image | J4KBI9S48D | C8H3F13

J4KBI9S48D

  • Molecular FormulaC8H3F13
  • Average mass346.089 Da
  • Monoisotopic mass346.002716 Da
  • ChemSpider ID82518

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

(Perfluorohexyl)ethylene
1H,1H,2H-Perfluoro-1-octene
1-Octene, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- [ACD/Index Name]
246-791-8 [EINECS]
25291-17-2 [RN]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluor-1-octen [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octene [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridécafluoro-1-octène [French] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-ene
J4KBI9S48D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00039249 [DBID]
370568_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 99.5±8.0 °C at 760 mmHg
Vapour Pressure: 43.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 20.0±0.0 °C
Index of Refraction: 1.287
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5018.62
ACD/KOC (pH 5.5): 15504.96
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5018.62
ACD/KOC (pH 7.4): 15504.96
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 13.4±3.0 dyne/cm
Molar Volume: 226.8±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  63.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  104 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.007982
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E+003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  5.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8573
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3068  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0556
 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):  4.64E+003 Pa (34.8 mm Hg)
  Log Koa (Koawin est  ): 1.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-010 
       Octanol/air (Koa) model:  1.64E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-008 
       Mackay model           :  5.17E-008 
       Octanol/air (Koa) model:  1.31E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9880 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.033E+005
      Log Koc:  5.308 

 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 = 4.632 (BCF = 4.284e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.898  hours
    Half-Life from Model Lake :      176.7  hours   (7.363 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    59.72  percent
    Total to Air:               40.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           11.9         1000       
   Water     1.45            4.32e+003    1000       
   Soil      0.0512          8.64e+003    1000       
   Sediment  98.3            3.89e+004    0          
     Persistence Time: 5.59e+003 hr

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