ChemSpider 2D Image | Dodecafluorooctanedioic acid | C8H2F12O4

Dodecafluorooctanedioic acid

  • Molecular FormulaC8H2F12O4
  • Average mass390.080 Da
  • Monoisotopic mass389.976135 Da
  • ChemSpider ID2015071

More details:






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

678-45-5 [RN]
Acide dodécafluorooctanedioïque [French] [ACD/IUPAC Name]
Dodecafluoroctandisäure [German] [ACD/IUPAC Name]
Dodecafluorooctanedioic acid [ACD/IUPAC Name]
Octanedioic acid, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro- [ACD/Index Name]
Perfluorooctane-1,8-dioic acid
1H,1H,2H,2H-Perfluorodecan-1-ol
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanedioic acid
DODECAFLUORO SUBERIC ACID
Dodecafluorooctane-1,8-dioic acid
More...

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

406430_ALDRICH [DBID]
MFCD00153146 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 291.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.4±6.0 kJ/mol
Flash Point: 130.1±27.3 °C
Index of Refraction: 1.330
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.07
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 215.5±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000268  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  2.986
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098813 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 :   6.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3964
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7936  (months      )
   Biowin4 (Primary Survey Model) :   3.1354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5282
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7958
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 9.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  0.0786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0400 E-12 cm3/molecule-sec
      Half-Life =    10.285 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.79E+004  hours   (745.9 days)
    Half-Life from Model Lake : 1.955E+005  hours   (8144 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.53  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           247          1000       
   Water     9.2             1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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