ChemSpider 2D Image | Perfluorohexanoic acid | C6HF11O2

Perfluorohexanoic acid

  • Molecular FormulaC6HF11O2
  • Average mass314.053 Da
  • Monoisotopic mass313.980103 Da
  • ChemSpider ID60864

More details:

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

Perfluorohexanoic acid
206-196-6 [EINECS]
307-24-4 [RN]
Acide undécafluorohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2,2,3,3,4,4,5,5,6,6,6-undecafluoro- [ACD/Index Name]
Hexanoic acid, undecafluoro-
Perfluorocaproic acid
Undecafluorhexansäure [German] [ACD/IUPAC Name]
Undecafluorohexanoic acid [ACD/IUPAC Name]
[307-24-4] [RN]
More...

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

MFCD00198040 [DBID]
ZP34Q2220R [DBID]
29226_FLUKA [DBID]
NSC 5213 [DBID]
NSC5213 [DBID]
UNII:ZP34Q2220R [DBID]
UNII-ZP34Q2220R [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 143.0±35.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.9±6.0 kJ/mol
Flash Point: 40.3±25.9 °C
Index of Refraction: 1.290
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 17.4±3.0 dyne/cm
Molar Volume: 182.4±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.703
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85273 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 :   3.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.740E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -0.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5854
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3141
 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):  240 Pa (1.8 mm Hg)
  Log Koa (Koawin est  ): 5.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-008 
       Octanol/air (Koa) model:  4.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-007 
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  3.42E-006 

 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): 7.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1247
      Log Koc:  3.096 

 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: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00329 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.124  hours
    Half-Life from Model Lake :      171.8  hours   (7.157 days)

 Removal In Wastewater Treatment:
    Total removal:              72.63  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    39.40  percent
    Total to Air:               32.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.28            494          1000       
   Water     3.64            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  4.03            3.89e+004    0          
     Persistence Time: 2.66e+003 hr

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