ChemSpider 2D Image | Octafluoroadipic acid | C6H2F8O4

Octafluoroadipic acid

  • Molecular FormulaC6H2F8O4
  • Average mass290.065 Da
  • Monoisotopic mass289.982544 Da
  • ChemSpider ID60959

More details:

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

2,2,3,3,4,4,5,5-octafluorohexanedioic acid
2,2,3,3,4,4,5,5-Octafluoro-hexanedioic acid
336-08-3 [RN]
Acide octafluorohexanedioïque [French] [ACD/IUPAC Name]
Hexanedioic acid, 2,2,3,3,4,4,5,5-octafluoro- [ACD/Index Name]
Octafluorhexandisäure [German] [ACD/IUPAC Name]
Octafluoroadipic acid
Octafluorohexanedioic acid [ACD/IUPAC Name]
[336-08-3] [RN]
10538-49-5 [RN]
More...

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

AI3-19372 [DBID]
MFCD00066405 [DBID]
NCGC00013638 [DBID]
NCI60_004240 [DBID]
NCIStruc1_001037 [DBID]
NCIStruc2_001295 [DBID]
NSC51277 [DBID]
NSC-51277 [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: 274.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.4±6.0 kJ/mol
Flash Point: 119.8±25.9 °C
Index of Refraction: 1.345
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 160.6±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000667  (Modified Grain method)
    MP  (exp database):  134 deg C
    Subcooled liquid VP: 0.00829 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):  530.4
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.942 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 :   2.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0191
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6210
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1273
 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):  1.11 Pa (0.00829 mm Hg)
  Log Koa (Koawin est  ): 9.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-006 
       Octanol/air (Koa) model:  0.000346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  0.0269 

 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): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.8
      Log Koc:  2.933 

 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: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.261E+005  hours   (1.776E+004 days)
    Half-Life from Model Lake : 4.649E+006  hours   (1.937E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0213          247          1000       
   Water     20.9            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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