ChemSpider 2D Image | Methyl 4-azido-2,3,5,6-tetrafluorobenzoate | C8H3F4N3O2

Methyl 4-azido-2,3,5,6-tetrafluorobenzoate

  • Molecular FormulaC8H3F4N3O2
  • Average mass249.122 Da
  • Monoisotopic mass249.016144 Da
  • ChemSpider ID114866

More details:

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

4-Azido-2,3,5,6-tétrafluorobenzoate de méthyle [French] [ACD/IUPAC Name]
4-Azido-2,3,5,6-tetrafluorobenzoic acid methyl ester
Benzoic acid, 4-azido-2,3,5,6-tetrafluoro-, methyl ester [ACD/Index Name]
Methyl 4-azido-2,3,5,6-tetrafluorobenzoate [ACD/IUPAC Name]
Methyl-4-azido-2,3,5,6-tetrafluorbenzoat [German] [ACD/IUPAC Name]
122590-75-4 [RN]
ATFMB methyl ester
Benzoic acid,4-azido-2,3,5,6-tetrafluoro-, methyl ester
Methyl 4-Azidotetrafluorobenzoate
Methyl4-Azidotetrafluorobenzoate

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.49
    ACD/KOC (pH 5.5): 1124.96
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.49
    ACD/KOC (pH 7.4): 1124.96
    Polar Surface Area: 39 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.04E-007 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):  1e+006
       log Kow used: -3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1239.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.484E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.72  (KowWin est)
  Log Kaw used:  -11.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4373
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4907
 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):  0.000121 Pa (9.04E-007 mm Hg)
  Log Koa (Koawin est  ): 7.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  4.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.473 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.000394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2482 E-12 cm3/molecule-sec
      Half-Life =    43.103 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.67
      Log Koc:  1.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.991E+009  hours   (1.663E+008 days)
    Half-Life from Model Lake : 4.354E+010  hours   (1.814E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.65e-006       1.03e+003    1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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