ChemSpider 2D Image | Perfluorohexanesulfonic acid | C6HF13O3S

Perfluorohexanesulfonic acid

  • Molecular FormulaC6HF13O3S
  • Average mass400.115 Da
  • Monoisotopic mass399.943878 Da
  • ChemSpider ID61053

More details:






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

1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluor-1-hexansulfonsäure [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluoro-1-hexanesulfonic acid [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
1-Hexanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro- [ACD/Index Name]
206-587-1 [EINECS]
355-46-4 [RN]
Acide 1,1,2,2,3,3,4,4,5,5,6,6,6-tridécafluoro-1-hexanesulfonique [French] [ACD/IUPAC Name]
PERFLUOROHEXANE SULFONIC ACID
perfluorohexane-1-sulfonic acid
Perfluorohexanesulfonic acid
More...

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

ZU6Y1E592S [DBID]
UNII:ZU6Y1E592S [DBID]
  • Miscellaneous
    • Chemical Class:

      A perfluoroalkanesulfonic acid that is hexane-1-sulfonic acid in which all thirteen of the hydrogens that are attached to carbons have been replaced by fluorines. ChEBI CHEBI:132448

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: 1.309
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 217.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00458  (Modified Grain method)
    BP  (exp database):  238.5 deg C
    Subcooled liquid VP: 0.00643 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):  0.5971
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.73 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 :   3.97E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7746
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4060  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8351
 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):  0.857 Pa (0.00643 mm Hg)
  Log Koa (Koawin est  ): 6.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  3.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  2.65E-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): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4729
      Log Koc:  3.675 

 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: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.991  hours
    Half-Life from Model Lake :      222.2  hours   (9.257 days)

 Removal In Wastewater Treatment:
    Total removal:              53.17  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    44.79  percent
    Total to Air:                7.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            1.83e+003    1000       
   Water     3.14            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  3.23            3.89e+004    0          
     Persistence Time: 4.06e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement