ChemSpider 2D Image | Ethyl N-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]glycinate | C14H15ClN2O4

Ethyl N-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]glycinate

  • Molecular FormulaC14H15ClN2O4
  • Average mass310.733 Da
  • Monoisotopic mass310.072021 Da
  • ChemSpider ID2111140

More details:






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

[1-(4-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-ylamino]-acetic acid ethyl ester
Ethyl N-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]glycinate [ACD/IUPAC Name]
Ethyl-N-[1-(4-chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[1-(4-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
N-[1-(4-Chlorophényl)-2,5-dioxo-3-pyrrolidinyl]glycinate d'éthyle [French] [ACD/IUPAC Name]
329328-63-4 [RN]
ethyl 2-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
ethyl 2-{[1-(4-chlorophenyl)-2,5-dioxoazolidin-3-yl]amino}acetate
ethyl N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]glycinate

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

A1044/0048914 [DBID]
BAS 00345412 [DBID]
CBDivE_005711 [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: 538.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.2±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 98.60
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.29
    ACD/KOC (pH 7.4): 98.68
    Polar Surface Area: 76 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 57.1±5.0 dyne/cm
    Molar Volume: 225.6±5.0 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) =  0.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.36  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
        Subcooled liquid VP: 3.63E-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):  382.8
           log Kow used: 0.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11937 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.166E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.16  (KowWin est)
      Log Kaw used:  -8.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.109
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7452
       Biowin2 (Non-Linear Model)     :   0.8545
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4705  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5063  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3352
       Biowin6 (MITI Non-Linear Model):   0.0458
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2931
     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):  4.84E-006 Pa (3.63E-008 mm Hg)
      Log Koa (Koawin est  ): 9.109
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.62 
           Octanol/air (Koa) model:  0.000316 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.957 
           Mackay model           :  0.98 
           Octanol/air (Koa) model:  0.0246 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.5027 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.205 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    :  99.24
          Log Koc:  1.997 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
      Kb Half-Life at pH 8:       5.182  days   
      Kb Half-Life at pH 7:      51.818  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.753E+007  hours   (1.564E+006 days)
        Half-Life from Model Lake : 4.094E+008  hours   (1.706E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0123          2.41         1000       
       Water     45.9            900          1000       
       Soil      54              1.8e+003     1000       
       Sediment  0.0894          8.1e+003     0          
         Persistence Time: 946 hr
    
    
    
    
                        

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