ChemSpider 2D Image | Perfluoropentanesulfonic acid | C5HF11O3S

Perfluoropentanesulfonic acid

  • Molecular FormulaC5HF11O3S
  • Average mass350.107 Da
  • Monoisotopic mass349.947083 Da
  • ChemSpider ID68427

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-pentansulfonsäure [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid [ACD/IUPAC Name]
1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro- [ACD/Index Name]
220-301-2 [EINECS]
2706-91-4 [RN]
Acide 1,1,2,2,3,3,4,4,5,5,5-undécafluoro-1-pentanesulfonique [French] [ACD/IUPAC Name]
Perfluoropentanesulfonic acid
1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentane-1-sulfonic acid
1,1,2,2,3,3,4,4,5,5,5-Undecafluoropentane-1-sulphonic acid
29545-48-0 [RN]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.313
Molar Refractivity: 36.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 189.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    BP  (exp database):  225 deg C
    Subcooled liquid VP: 0.0147 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.075
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.675E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -2.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5669
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2566  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6316  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1322
   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):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 5.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  1.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1024
      Log Koc:  3.010 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       16.4  hours
    Half-Life from Model Lake :      335.8  hours   (13.99 days)

 Removal In Wastewater Treatment:
    Total removal:              13.83  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.22  percent
    Total to Air:                3.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            1.83e+003    1000       
   Water     6.35            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.495           3.89e+004    0          
     Persistence Time: 3.46e+003 hr

Click to predict properties on the Chemicalize site


Advertisement