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

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

  • Molecular FormulaC14H15ClN2O4
  • Average mass310.733 Da
  • Monoisotopic mass310.072021 Da
  • ChemSpider ID2356419

More details:

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

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

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

A1038/0048663 [DBID]
BAS 00345411 [DBID]
CBDivE_005671 [DBID]
MLS000525614 [DBID]
SMR000116088 [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: 538.2±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: 279.3±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: 1.41
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.58
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.53
ACD/KOC (pH 7.4): 85.85
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 = 111.6120 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 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       0.0122          2.3          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 944 hr

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