ChemSpider 2D Image | Ethyl 4-{[(2-chloro-6-fluorophenyl)acetyl]amino}benzoate | C17H15ClFNO3

Ethyl 4-{[(2-chloro-6-fluorophenyl)acetyl]amino}benzoate

  • Molecular FormulaC17H15ClFNO3
  • Average mass335.757 Da
  • Monoisotopic mass335.072449 Da
  • ChemSpider ID843995

More details:

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

4-{[2-(2-Chloro-6-fluorophényl)acétyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2-chloro-6-fluorophenyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2-chlor-6-fluorphenyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[2-(2-Chloro-6-fluoro-phenyl)-acetylamino]-benzoic acid ethyl ester
710987-86-3 [RN]
benzoic acid, 4-[[(2-chloro-6-fluorophenyl)acetyl]amino]-, ethyl ester
ethyl 4-(2-(2-chloro-6-fluorophenyl)acetamido)benzoate
ethyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]benzoate
ETHYL 4-[2-(2-CHLORO-6-FLUOROPHENYL)ACETAMIDO]BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00614952 [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: 514.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.7±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 667.89
    ACD/KOC (pH 5.5): 3660.37
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 667.89
    ACD/KOC (pH 7.4): 3660.36
    Polar Surface Area: 55 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 253.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  1.388
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.008E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -9.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0343
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   3.5773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2588
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8056
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4693 E-12 cm3/molecule-sec
      Half-Life =     1.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3794
      Log Koc:  3.579 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.668 (BCF = 465.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.915E+008  hours   (1.215E+007 days)
    Half-Life from Model Lake :  3.18E+009  hours   (1.325E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000121        30.3         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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