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ChemSpider 2D Image | ETHYL 4-[4-(4-METHYLPHENOXY)-4-OXOBUTANAMIDO]BENZOATE | C20H21NO5

ETHYL 4-[4-(4-METHYLPHENOXY)-4-OXOBUTANAMIDO]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-OXOBUTANAMIDO]BENZOATE
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
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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, version: 14.00

    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

    Click to predict properties on the Chemicalize site


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