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ChemSpider 2D Image | 4,4,5,5,5-Pentafluoropentanoic acid | C5H5F5O2

4,4,5,5,5-Pentafluoropentanoic acid

  • Molecular FormulaC5H5F5O2
  • Average mass192.084 Da
  • Monoisotopic mass192.020966 Da
  • ChemSpider ID10467183

More details:

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

3637-31-8 [RN]
4,4,5,5,5-Pentafluoropentanoic acid [ACD/IUPAC Name]
4,4,5,5,5-Pentafluorpentansäure [German] [ACD/IUPAC Name]
Acide 4,4,5,5,5-pentafluoropentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4,4,5,5,5-pentafluoro- [ACD/Index Name]
[3637-31-8] [RN]
2H,2H,3H,3H-Perfluoropentanoic acid
2H,2H,3H,3H-Perfluoropentanoic acid; 4,4,5,5,5-Pentafluorovaleric acid
4,4,5,5,5-Pentafluorovaleric acid
GS-6086
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 158.6±35.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±6.0 kJ/mol
    Flash Point: 49.7±25.9 °C
    Index of Refraction: 1.335
    Molar Refractivity: 27.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.64
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 22.8±3.0 dyne/cm
    Molar Volume: 133.0±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  961.9
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.42 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 :   3.99E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.014E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -2.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0244
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5752
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7406
 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):  372 Pa (2.79 mm Hg)
  Log Koa (Koawin est  ): 5.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-009 
       Octanol/air (Koa) model:  4.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-007 
       Mackay model           :  6.45E-007 
       Octanol/air (Koa) model:  3.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4023 E-12 cm3/molecule-sec
      Half-Life =     7.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.63
      Log Koc:  1.619 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.96  hours   (2.457 days)
    Half-Life from Model Lake :      759.5  hours   (31.64 days)

 Removal In Wastewater Treatment:
    Total removal:               3.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.92            183          1000       
   Water     23              900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 914 hr

    Click to predict properties on the Chemicalize site


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