ChemSpider 2D Image | Perfluoro-2-propoxypropanoic acid | C6HF11O3

Perfluoro-2-propoxypropanoic acid

  • Molecular FormulaC6HF11O3
  • Average mass330.053 Da
  • Monoisotopic mass329.975006 Da
  • ChemSpider ID102538

More details:

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

13252-13-6 [RN]
2-(Heptafluoropropoxy)-2,3,3,3-tetrafluoropropionic acid [ACD/IUPAC Name]
2,3,3,3-Tetrafluor-2-(heptafluorpropoxy)propansäure [German] [ACD/IUPAC Name]
2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid
2006246 [Beilstein]
236-236-8 [EINECS]
Acide 2,3,3,3-tétrafluoro-2-(heptafluoropropoxy)propanoïque [French] [ACD/IUPAC Name]
FXFFXFFXFFOXFVQXFFF [WLN]
GenX [Trade name]
More...

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

AIDS158768 [DBID]
AIDS-158768 [DBID]
MFCD00236734 [DBID]
NCI60_027327 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar L16968
      34 Alfa Aesar L16968
      8 Alfa Aesar L16968
      CORROSIVE Alfa Aesar L16968
      Danger Alfa Aesar L16968
      H314 Alfa Aesar L16968
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L16968

    • Chemical Class:

      A perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic ac id in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxi city and health risk is still largely unknown. ChEBI CHEBI:143205

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

Density: 1.7±0.1 g/cm3
Boiling Point: 187.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.7±6.0 kJ/mol
Flash Point: 67.2±27.3 °C
Index of Refraction: 1.295
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.48
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.48
Polar Surface Area: 47 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 188.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.691  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.17
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.865 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 :   2.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -2.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2769
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7383  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2371
 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):  83.9 Pa (0.629 mm Hg)
  Log Koa (Koawin est  ): 5.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.8
      Log Koc:  2.075 

 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: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000205 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.043  hours
    Half-Life from Model Lake :      229.2  hours   (9.548 days)

 Removal In Wastewater Treatment:
    Total removal:              24.05  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    16.33  percent
    Total to Air:                7.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            494          1000       
   Water     4.64            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.789           3.89e+004    0          
     Persistence Time: 3.41e+003 hr

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