ChemSpider 2D Image | 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonyl fluoride | C5F12O2S

1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonyl fluoride

  • Molecular FormulaC5F12O2S
  • Average mass352.098 Da
  • Monoisotopic mass351.942749 Da
  • ChemSpider ID61133

More details:

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

1,1,2,2,3,3,4,4,5,5,5-Undecafluor-1-pentansulfonylfluorid [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonyl fluoride [ACD/IUPAC Name]
1-Pentanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro- [ACD/Index Name]
375-81-5 [RN]
Fluorure de 1,1,2,2,3,3,4,4,5,5,5-undécafluoro-1-pentanesulfonyle [French] [ACD/IUPAC Name]
1-Pentanesulfonylfluoride, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
206-795-2 [EINECS]
MFCD30342550
Perfluoropentane-1-sulfonyl fluoride
Perfluoropentane-1-sulfonyl fluoride|Undecafluoropentane-1-sulfonyl fluoride
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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: 89.9±40.0 °C at 760 mmHg
Vapour Pressure: 64.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 8.2±27.3 °C
Index of Refraction: 1.287
Molar Refractivity: 35.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 680.67
ACD/KOC (pH 5.5): 3710.37
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 680.67
ACD/KOC (pH 7.4): 3710.37
Polar Surface Area: 43 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 17.4±3.0 dyne/cm
Molar Volume: 197.7±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) =  6.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01101
       log Kow used: 6.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2667 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 :   4.68E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.72  (KowWin est)
  Log Kaw used:  1.282  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6762
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4516  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1437
   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):  1.48E+003 Pa (11.1 mm Hg)
  Log Koa (Koawin est  ): 5.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-009 
       Octanol/air (Koa) model:  6.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-008 
       Mackay model           :  1.62E-007 
       Octanol/air (Koa) model:  5.38E-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): 1.18E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.289E+004
      Log Koc:  4.110 

 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 = 4.473 (BCF = 2.974e+004)
       log Kow used: 6.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.468 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.917  hours
    Half-Life from Model Lake :      178.3  hours   (7.427 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.60  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    72.21  percent
    Total to Air:               24.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           1e+005       1000       
   Water     1.02            4.32e+003    1000       
   Soil      35.3            8.64e+003    1000       
   Sediment  63.1            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

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