ChemSpider 2D Image | Perfluoroctylsulfonamide | C8H2F17NO2S

Perfluoroctylsulfonamide

  • Molecular FormulaC8H2F17NO2S
  • Average mass499.145 Da
  • Monoisotopic mass498.953491 Da
  • ChemSpider ID62984

More details:






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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluor-1-octansulfonamid [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-1-octanesulfonamide [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadécafluoro-1-octanesulfonamide [French] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro- [ACD/Index Name]
212-046-0 [EINECS]
754-91-6 [RN]
Perfluoroctylsulfonamide
Perfluorooctanesulfonamide
Perfluorooctanesulphonamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 227.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.2±30.1 °C
Index of Refraction: 1.310
Molar Refractivity: 53.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9083.33
ACD/KOC (pH 5.5): 23507.23
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 2785.15
ACD/KOC (pH 7.4): 7207.85
Polar Surface Area: 69 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 278.3±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) =  7.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.313  (Modified Grain method)
    VP  (exp database):  2.48E-01 mm Hg at 20 deg C
    Subcooled liquid VP: 0.365 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.000242
       log Kow used: 7.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00071289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.494E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.58  (KowWin est)
  Log Kaw used:  1.876  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7791  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   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):  48.7 Pa (0.365 mm Hg)
  Log Koa (Koawin est  ): 5.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  1.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  9.93E-006 

 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): 3.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.271E+006
      Log Koc:  6.104 

 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 = 4.010 (BCF = 1.024e+004)
       log Kow used: 7.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.84 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.281  hours
    Half-Life from Model Lake :      212.2  hours   (8.842 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.83  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    77.43  percent
    Total to Air:               18.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           1e+005       1000       
   Water     0.833           4.32e+003    1000       
   Soil      34.6            8.64e+003    1000       
   Sediment  64.1            3.89e+004    0          
     Persistence Time: 9.61e+003 hr




                    

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