ChemSpider 2D Image | Methyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}benzoate | C16H13Cl2NO4

Methyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}benzoate

  • Molecular FormulaC16H13Cl2NO4
  • Average mass354.185 Da
  • Monoisotopic mass353.022156 Da
  • ChemSpider ID879536

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

2-{[2-(2,4-Dichlorophénoxy)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}benzoate [ACD/IUPAC Name]
methyl 2-{[2-(2,4-dichlorophenoxy)acetyl]amino}benzoate
Methyl-2-{[(2,4-dichlorphenoxy)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
303794-61-8 [RN]
AC1LKJ4L
AC1Q42OP
AGN-PC-0JZGL7
methyl 2-(2-(2,4-dichlorophenoxy)acetamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/36404042 [DBID]
ZINC00682278 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 550.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.0±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2795.91
    ACD/KOC (pH 5.5): 10200.39
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2795.89
    ACD/KOC (pH 7.4): 10200.30
    Polar Surface Area: 65 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 252.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.23E-008 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):  0.5203
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -10.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7303
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0311  (months      )
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4437
   Biowin6 (MITI Non-Linear Model):   0.1004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9081
 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):  6.97E-006 Pa (5.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3130 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.9
      Log Koc:  2.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.952 (BCF = 895.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+009  hours   (6.863E+007 days)
    Half-Life from Model Lake : 1.797E+010  hours   (7.487E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       6.8e-005        24.9         1000       
   Water     7.06            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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