ChemSpider 2D Image | Ethyl N-(methoxycarbonyl)glycinate | C6H11NO4

Ethyl N-(methoxycarbonyl)glycinate

  • Molecular FormulaC6H11NO4
  • Average mass161.156 Da
  • Monoisotopic mass161.068802 Da
  • ChemSpider ID205131

More details:

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

5602-94-8 [RN]
Ethyl 2-((methoxycarbonyl)amino)acetate
Ethyl N-(methoxycarbonyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(methoxycarbonyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(methoxycarbonyl)-, ethyl ester [ACD/Index Name]
N-(Méthoxycarbonyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
[5602-94-8] [RN]
ethyl 2-(methoxycarbonyl amino) acetate
Ethyl 2-(methoxycarbonyl amino) acetate (MeOCO-Gly-OEt)

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

NSC36233 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 247.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.4±3.0 kJ/mol
    Flash Point: 103.3±22.6 °C
    Index of Refraction: 1.429
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 37.73
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 37.72
    Polar Surface Area: 65 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 143.4±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) =  0.49
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  184.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -57.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.784  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2.593e+004
           log Kow used: 0.49 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3467e+005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.48E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.411E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.49  (KowWin est)
      Log Kaw used:  -6.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.140
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9245
       Biowin2 (Non-Linear Model)     :   0.9970
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9365  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0378  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6326
       Biowin6 (MITI Non-Linear Model):   0.8370
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9008
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  95.1 Pa (0.713 mm Hg)
      Log Koa (Koawin est  ): 7.140
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.16E-008 
           Octanol/air (Koa) model:  3.39E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.14E-006 
           Mackay model           :  2.52E-006 
           Octanol/air (Koa) model:  0.000271 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.1860 E-12 cm3/molecule-sec
          Half-Life =     1.488 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.861 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.109E-001  L/mol-sec
      Kb Half-Life at pH 8:      38.035  days   
      Kb Half-Life at pH 7:       1.041  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.49 (estimated)
     Volatilization from Water:
        Henry LC:  5.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.356E+005  hours   (5651 days)
        Half-Life from Model Lake :  1.48E+006  hours   (6.166E+004 days)
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.123           35.7         1000       
       Water     37.7            360          1000       
       Soil      62.1            720          1000       
       Sediment  0.0711          3.24e+003    0          
         Persistence Time: 576 hr

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