ChemSpider 2D Image | octafluoropentanoic acid | C5H2F8O2

octafluoropentanoic acid

  • Molecular FormulaC5H2F8O2
  • Average mass246.055 Da
  • Monoisotopic mass245.992706 Da
  • ChemSpider ID107330

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

2,2,3,3,4,4,5,5-Octafluoropentanoic acid [ACD/IUPAC Name]
2,2,3,3,4,4,5,5-Octafluorpentansäure [German] [ACD/IUPAC Name]
376-72-7 [RN]
Acide 2,2,3,3,4,4,5,5-octafluoropentanoïque [French] [ACD/IUPAC Name]
octafluoropentanoic acid
Pentanoic acid, 2,2,3,3,4,4,5,5-octafluoro- [ACD/Index Name]
[376-72-7] [RN]
1256355-65-3 [RN]
2,2,3,3,4,4,5,5-Octafluoropentanoic acid, 5H-Octafluorovaleric acid, 5H-Perfluoropentanoic acid
2,2,3,3,4,4,5,5-Octafluoropentanoic acid; 5H-Octafluorovaleric acid; 5H-Perfluoropentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1797233 [DBID]
MFCD00054690 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 158.8±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.6 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 49.9±25.9 °C
Index of Refraction: 1.299
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 18.7±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  254.4
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.748 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 :   3.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.089E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -1.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1513
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1457
 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):  681 Pa (5.11 mm Hg)
  Log Koa (Koawin est  ): 4.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4E-009 
       Octanol/air (Koa) model:  1.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.59E-007 
       Mackay model           :  3.52E-007 
       Octanol/air (Koa) model:  9.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5203 E-12 cm3/molecule-sec
      Half-Life =    20.557 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.5
      Log Koc:  2.268 

 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: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.516  hours
    Half-Life from Model Lake :      180.8  hours   (7.533 days)

 Removal In Wastewater Treatment:
    Total removal:              16.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.82  percent
    Total to Air:               12.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.46            493          1000       
   Water     16.5            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 697 hr

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