ChemSpider 2D Image | 3-(Methoxycarbonyl)phenyl 2-fluorobenzoate | C15H11FO4

3-(Methoxycarbonyl)phenyl 2-fluorobenzoate

  • Molecular FormulaC15H11FO4
  • Average mass274.244 Da
  • Monoisotopic mass274.064148 Da
  • ChemSpider ID4162000

More details:

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

2-Fluorobenzoate de 3-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
3-(Methoxycarbonyl)phenyl 2-fluorobenzoate [ACD/IUPAC Name]
3-(Methoxycarbonyl)phenyl-2-fluorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro-, 3-(methoxycarbonyl)phenyl ester [ACD/Index Name]
(3-methoxycarbonylphenyl) 2-fluorobenzoate
882652-73-5 [RN]
AC1NLHC0
AGN-PC-0LKJBX
AKOS000501054
ARONIS012077
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385898 [DBID]
ZINC06747370 [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: 401.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 189.6±19.4 °C
    Index of Refraction: 1.562
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.34
    ACD/KOC (pH 5.5): 1445.24
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.34
    ACD/KOC (pH 7.4): 1445.24
    Polar Surface Area: 53 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 215.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.000252 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):  40.44
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -5.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1554
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6672
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3368
 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):  0.0336 Pa (0.000252 mm Hg)
  Log Koa (Koawin est  ): 8.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-005 
       Octanol/air (Koa) model:  7.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00321 
       Mackay model           :  0.00709 
       Octanol/air (Koa) model:  0.00595 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9042 E-12 cm3/molecule-sec
      Half-Life =     3.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1310
      Log Koc:  3.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.065E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.533  days   
  Kb Half-Life at pH 7:      75.330  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.672 (BCF = 46.99)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+004  hours   (418.7 days)
    Half-Life from Model Lake : 1.098E+005  hours   (4574 days)

 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.501           88.4         1000       
   Water     14.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.394           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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