ChemSpider 2D Image | Dimethyl 2-fluoroisophthalate | C10H9FO4

Dimethyl 2-fluoroisophthalate

  • Molecular FormulaC10H9FO4
  • Average mass212.174 Da
  • Monoisotopic mass212.048492 Da
  • ChemSpider ID2084229

More details:

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

1,3-Benzenedicarboxylic acid, 2-fluoro-, dimethyl ester [ACD/Index Name]
2-Fluoroisophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-fluoroisophthalate [ACD/IUPAC Name]
Dimethyl-2-fluorisophthalat [German] [ACD/IUPAC Name]
1,3-Benzenedicarboxylic acid, 2-fluoro-, 1,3-dimethyl ester
723334-03-0 [RN]
DIMETHYL 2-FLUOROBENZENE-1,3-DIOATE
MFCD00121052

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

ZINC04323364 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 294.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 127.6±19.4 °C
    Index of Refraction: 1.500
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.49
    ACD/KOC (pH 5.5): 280.83
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.49
    ACD/KOC (pH 7.4): 280.83
    Polar Surface Area: 53 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 169.4±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.036  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  969.1
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7078.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-007  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -4.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1849
   Biowin2 (Non-Linear Model)     :   0.0849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6038  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8112
   Biowin6 (MITI Non-Linear Model):   0.0915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7344
 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):  4.64 Pa (0.0348 mm Hg)
  Log Koa (Koawin est  ): 6.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-007 
       Octanol/air (Koa) model:  1.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  0.000133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6873 E-12 cm3/molecule-sec
      Half-Life =    15.562 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.31
      Log Koc:  1.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.278E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.212  days   
  Kb Half-Life at pH 7:     352.118  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.735 (BCF = 5.434)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4931  hours   (205.5 days)
    Half-Life from Model Lake : 5.392E+004  hours   (2247 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            373          1000       
   Water     28.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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