ChemSpider 2D Image | Ethyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate | C20H21NO5

Ethyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID874116

More details:






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

4-{[4-(4-Méthylphénoxy)-4-oxobutanoyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(4-methylphenoxy)-1,4-dioxobutyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[4-(4-methylphenoxy)-4-oxobutanoyl]amino}benzoat [German] [ACD/IUPAC Name]
4-(3-p-Tolyloxycarbonyl-propionylamino)-benzoic acid ethyl ester
446825-99-6 [RN]
4-methylphenyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate
AC1LK4YW
AGN-PC-0JZCQ6
ARONIS001127
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40805549 [DBID]
ZINC00672690 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±27.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 254.51
    ACD/KOC (pH 5.5): 1834.91
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 254.51
    ACD/KOC (pH 7.4): 1834.91
    Polar Surface Area: 82 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 291.7±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) =  3.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.42E-010  (Modified Grain method)
        Subcooled liquid VP: 3.61E-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):  4.683
           log Kow used: 3.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.191 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.81E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.412E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.62  (KowWin est)
      Log Kaw used:  -11.555  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.175
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1915
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5652  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.9298  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7248
       Biowin6 (MITI Non-Linear Model):   0.6503
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5249
     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):  4.81E-006 Pa (3.61E-008 mm Hg)
      Log Koa (Koawin est  ): 15.175
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.623 
           Octanol/air (Koa) model:  367 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.957 
           Mackay model           :  0.98 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.5412 E-12 cm3/molecule-sec
          Half-Life =     0.927 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.121 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1121
          Log Koc:  3.050 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.602E-001  L/mol-sec
      Kb Half-Life at pH 8:      22.269  days   
      Kb Half-Life at pH 7:     222.688  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.085 (BCF = 121.6)
           log Kow used: 3.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.621E+010  hours   (6.753E+008 days)
        Half-Life from Model Lake : 1.768E+011  hours   (7.367E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.06  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    15.85  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       1.67e-005       22.2         1000       
       Water     11.4            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  1.1             8.1e+003     0          
         Persistence Time: 1.85e+003 hr
    
    
    
    
                        

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