ChemSpider 2D Image | Ethyl 3-fluoro-4-methylbenzoate | C10H11FO2

Ethyl 3-fluoro-4-methylbenzoate

  • Molecular FormulaC10H11FO2
  • Average mass182.191 Da
  • Monoisotopic mass182.074310 Da
  • ChemSpider ID11487649

More details:

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

3-Fluoro-4-méthylbenzoate d'éthyle [French] [ACD/IUPAC Name]
86239-00-1 [RN]
Benzoic acid, 3-fluoro-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 3-fluoro-4-methylbenzoate [ACD/IUPAC Name]
Ethyl-3-fluor-4-methylbenzoat [German] [ACD/IUPAC Name]
Ethyl-3-fluor-4-methylbenzolcarboxylat
3-Fluoro-4-methylbenzoic acid ethyl ester
AGN-PC-00MRXH
AJ-78324
AK145970
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 240.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 96.7±18.9 °C
Index of Refraction: 1.490
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 121.11
ACD/KOC (pH 5.5): 1078.30
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 121.11
ACD/KOC (pH 7.4): 1078.30
Polar Surface Area: 26 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 164.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0779  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  129.1
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -2.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0797
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2963
 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):  9.8 Pa (0.0735 mm Hg)
  Log Koa (Koawin est  ): 5.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-007 
       Octanol/air (Koa) model:  1.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  9.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4744 E-12 cm3/molecule-sec
      Half-Life =     4.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.931E-002  L/mol-sec
  Kb Half-Life at pH 8:      80.776  days   
  Kb Half-Life at pH 7:       2.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.662 (BCF = 45.88)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.07  hours
    Half-Life from Model Lake :      244.9  hours   (10.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.07  percent
    Total to Air:                3.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            104          1000       
   Water     16.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.428           8.1e+003     0          
     Persistence Time: 951 hr

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