ChemSpider 2D Image | HFAA | C8F14O3

HFAA

  • Molecular FormulaC8F14O3
  • Average mass410.061 Da
  • Monoisotopic mass409.962402 Da
  • ChemSpider ID60962

More details:

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

2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
206-410-8 [EINECS]
336-59-4 [RN]
856036 [Beilstein]
Anhydride heptafluorobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, heptafluoro-, anhydride
Heptafluorbutansäureanhydrid [German] [ACD/IUPAC Name]
Heptafluorobutanoic anhydride [ACD/IUPAC Name]
Heptafluorobutyric anhydride
HFAA
More...

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

MFCD00000432 [DBID]
33170U_SUPELCO [DBID]
394912_ALDRICH [DBID]
77253_FLUKA [DBID]
H1006_SIAL [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 106.7±35.0 °C at 760 mmHg
Vapour Pressure: 27.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 18.9±20.8 °C
Index of Refraction: 1.289
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2642.82
ACD/KOC (pH 5.5): 9797.40
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2642.82
ACD/KOC (pH 7.4): 9797.40
Polar Surface Area: 43 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 17.2±3.0 dyne/cm
Molar Volume: 237.7±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  110.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -43 deg C
    BP  (exp database):  106.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8062
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031027 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  1.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4186  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0936  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5008
 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):  3.56E+003 Pa (26.7 mm Hg)
  Log Koa (Koawin est  ): 2.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-010 
       Octanol/air (Koa) model:  4.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-008 
       Mackay model           :  6.74E-008 
       Octanol/air (Koa) model:  3.75E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.89E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6796
      Log Koc:  3.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.805E+008  L/mol-sec
  Kb Half-Life at pH 8:       0.004  seconds
  Kb Half-Life at pH 7:       0.038  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.471 (BCF = 295.9)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.69 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.067  hours
    Half-Life from Model Lake :      192.3  hours   (8.014 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    20.71  percent
    Total to Air:               79.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37              1e+005       1000       
   Water     37.8            4.32e+003    1000       
   Soil      2.9             8.64e+003    1000       
   Sediment  22.2            3.89e+004    0          
     Persistence Time: 241 hr

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