ChemSpider 2D Image | 2-[(4-Ethoxyphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)glycinate | C19H19ClN2O5

2-[(4-Ethoxyphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)glycinate

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID1314747

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

2-[(4-Ethoxyphenyl)amino]-2-oxoethyl N-(4-chlorobenzoyl)glycinate [ACD/IUPAC Name]
2-[(4-Ethoxyphenyl)amino]-2-oxoethyl-N-(4-chlorbenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(4-chlorobenzoyl)-, 2-[(4-ethoxyphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
N-(4-Chlorobenzoyl)glycinate de 2-[(4-éthoxyphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-(4-ethoxyanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
[N-(4-ethoxyphenyl)carbamoyl]methyl 2-[(4-chlorophenyl)carbonylamino]acetate
2-((4-ethoxyphenyl)amino)-2-oxoethyl 2-(4-chlorobenzamido)acetate
2-(4-ethoxyanilino)-2-oxoethyl [(4-chlorobenzoyl)amino]acetate
685562-45-2 [RN]
AC1LV3KP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42089647 [DBID]
ZINC01916213 [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: 653.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.1±31.5 °C
    Index of Refraction: 1.597
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.57
    ACD/KOC (pH 5.5): 648.87
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.57
    ACD/KOC (pH 7.4): 648.88
    Polar Surface Area: 94 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 296.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.84E-011 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):  16.32
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.829E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1055
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1026  (months      )
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.2375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1171
 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):  9.12E-009 Pa (6.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4808 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.2
      Log Koc:  2.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.148E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.584  days   
  Kb Half-Life at pH 7:     155.841  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.401 (BCF = 25.16)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.186E+010  hours   (3.828E+009 days)
    Half-Life from Model Lake : 1.002E+012  hours   (4.176E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.00155         9.69         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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