ChemSpider 2D Image | 2,4-Dichlorobenzyl 4-methyl-3-(propionylamino)benzoate | C18H17Cl2NO3

2,4-Dichlorobenzyl 4-methyl-3-(propionylamino)benzoate

  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID1619925

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

2,4-Dichlorbenzyl-4-methyl-3-(propionylamino)benzoat [German] [ACD/IUPAC Name]
2,4-Dichlorobenzyl 4-methyl-3-(propionylamino)benzoate [ACD/IUPAC Name]
4-Méthyl-3-(propionylamino)benzoate de 2,4-dichlorobenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-[(1-oxopropyl)amino]-, (2,4-dichlorophenyl)methyl ester [ACD/Index Name]
(2,4-dichlorophenyl)methyl 4-methyl-3-(propanoylamino)benzoate
2,4-dichlorobenzyl 4-methyl-3-(propanoylamino)benzoate
2,4-dichlorobenzyl 4-methyl-3-propionamidobenzoate
4-Methyl-3-propionylamino-benzoic acid 2,4-dichloro-benzyl ester
516470-33-0 [RN]
AC1M2B5C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41944776 [DBID]
ZINC02751335 [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: 529.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4276.89
    ACD/KOC (pH 5.5): 13827.84
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4276.92
    ACD/KOC (pH 7.4): 13827.93
    Polar Surface Area: 55 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 277.8±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) =  4.80
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  500.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  212.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  0.3914
           log Kow used: 4.80 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.39696 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.58E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.398E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.80  (KowWin est)
      Log Kaw used:  -9.977  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.777
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6473
       Biowin2 (Non-Linear Model)     :   0.7549
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9878  (months      )
       Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1902
       Biowin6 (MITI Non-Linear Model):   0.0219
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3698
     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):  3.65E-006 Pa (2.74E-008 mm Hg)
      Log Koa (Koawin est  ): 14.777
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.821 
           Octanol/air (Koa) model:  147 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.967 
           Mackay model           :  0.985 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.4769 E-12 cm3/molecule-sec
          Half-Life =     1.431 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.167 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6144
          Log Koc:  3.788 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.774E-001  L/mol-sec
      Kb Half-Life at pH 8:      45.225  days   
      Kb Half-Life at pH 7:       1.238  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.998 (BCF = 994.4)
           log Kow used: 4.80 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.343E+008  hours   (1.81E+007 days)
        Half-Life from Model Lake : 4.738E+009  hours   (1.974E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              70.37  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    69.74  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       0.000495        34.3         1000       
       Water     6.87            1.44e+003    1000       
       Soil      79.7            2.88e+003    1000       
       Sediment  13.5            1.3e+004     0          
         Persistence Time: 3.29e+003 hr
    
    
    
    
                        

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