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Search term: 652-12-0 (Found by approved synonym)
ChemSpider 2D Image | 4,5,6,7-Tetrafluoro-2-benzofuran-1,3-dione | C8F4O3

4,5,6,7-Tetrafluoro-2-benzofuran-1,3-dione

  • Molecular FormulaC8F4O3
  • Average mass220.077 Da
  • Monoisotopic mass219.978363 Da
  • ChemSpider ID62749

More details:

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

1,3-Isobenzofurandione, 4,5,6,7-tetrafluoro- [ACD/Index Name]
211-485-5 [EINECS]
3,4,5,6-tetrafluorophthalic anhydride
4,5,6,7-Tetrafluor-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrafluoro-2-benzofuran-1,3-dione [ACD/IUPAC Name]
4,5,6,7-Tétrafluoro-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
652-12-0 [RN]
T56 BVOVJ FF GF HF IF [WLN]
Tetrafluorophthalic anhydride
[652-12-0] [RN]
More...

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

MFCD00039697 [DBID]
339016_ALDRICH [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: 332.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 149.9±22.8 °C
Index of Refraction: 1.509
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.90
ACD/KOC (pH 5.5): 192.42
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.90
ACD/KOC (pH 7.4): 192.42
Polar Surface Area: 43 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 119.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 0.0526 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):  121.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.5972
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1269
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  7.01 Pa (0.0526 mm Hg)
  Log Koa (Koawin est  ): 6.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  3.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1339 E-12 cm3/molecule-sec
      Half-Life =    79.862 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.69
      Log Koc:  1.917 

 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 = 1.510 (BCF = 32.37)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      75.12  hours   (3.13 days)
    Half-Life from Model Lake :      943.9  hours   (39.33 days)

 Removal In Wastewater Treatment:
    Total removal:               5.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.59  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            1.92e+003    1000       
   Water     11.2            4.32e+003    1000       
   Soil      87.4            8.64e+003    1000       
   Sediment  0.227           3.89e+004    0          
     Persistence Time: 3.1e+003 hr

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