ChemSpider 2D Image | Dimethyl tetrafluorosuccinate | C6H6F4O4

Dimethyl tetrafluorosuccinate

  • Molecular FormulaC6H6F4O4
  • Average mass218.103 Da
  • Monoisotopic mass218.020218 Da
  • ChemSpider ID2018769

More details:

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

1,4-dimethyl 2,2,3,3-tetrafluorobutanedioate
356-36-5 [RN]
Butanedioic acid, 2,2,3,3-tetrafluoro-, dimethyl ester [ACD/Index Name]
Dimethyl tetrafluorosuccinate [ACD/IUPAC Name]
Dimethyl-tetrafluorsuccinat [German] [ACD/IUPAC Name]
Tétrafluorosuccinate de diméthyle [French] [ACD/IUPAC Name]
88912-26-9 [RN]
98%
dimethyl 2,2,3,3-tetrafluorobutane-1,4-dioate
dimethyl 2,2,3,3-tetrafluorobutanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00043947 [DBID]
ZINC02168781 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 198.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 72.1±20.8 °C
    Index of Refraction: 1.354
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.44
    ACD/KOC (pH 5.5): 146.43
    ACD/LogD (pH 7.4): 1.45
    ACD/BCF (pH 7.4): 7.44
    ACD/KOC (pH 7.4): 146.43
    Polar Surface Area: 53 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 24.6±3.0 dyne/cm
    Molar Volume: 156.4±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -102.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2454
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2299.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.216E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -3.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6242
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3522
 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):  3.47E+003 Pa (26 mm Hg)
  Log Koa (Koawin est  ): 4.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-010 
       Octanol/air (Koa) model:  1.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.13E-008 
       Mackay model           :  6.92E-008 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2176 E-12 cm3/molecule-sec
      Half-Life =    49.154 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.02E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.38
      Log Koc:  1.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.480E+003  L/mol-sec
  Kb Half-Life at pH 8:       3.319  minutes
  Kb Half-Life at pH 7:      33.191  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.1  hours   (4.213 days)
    Half-Life from Model Lake :       1227  hours   (51.13 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.58            1.18e+003    1000       
   Water     42.6            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 647 hr

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