ChemSpider 2D Image | Ethyl N-carbamoylglycinate | C5H10N2O3

Ethyl N-carbamoylglycinate

  • Molecular FormulaC5H10N2O3
  • Average mass146.145 Da
  • Monoisotopic mass146.069138 Da
  • ChemSpider ID193203

More details:

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

6293-20-5 [RN]
ethyl [(aminocarbonyl)amino]acetate
Ethyl 2-[(aminocarbonyl)amino]acetate
Ethyl N-carbamoylglycinate [ACD/IUPAC Name]
Ethyl-N-carbamoylglycinat [German] [ACD/IUPAC Name]
Glycine, N-(aminocarbonyl)-, ethyl ester [ACD/Index Name]
N-Carbamoylglycinate d'éthyle [French] [ACD/IUPAC Name]
1, 1-Ethanediol, diacetate
208-800-3 [EINECS]
ethyl 2-(aminocarbonylamino)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24218 [DBID]
AIDS018814 [DBID]
AIDS-018814 [DBID]
NSC 8852 [DBID]
NSC8846 [DBID]
NSC8852 [DBID]
ZINC01648268 [DBID]
ZINC01648271 [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: 238.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 97.8±25.1 °C
    Index of Refraction: 1.462
    Molar Refractivity: 34.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.60
    ACD/LogD (pH 5.5): -0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.16
    ACD/LogD (pH 7.4): -0.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.16
    Polar Surface Area: 81 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 124.2±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0026  (Modified Grain method)
    Subcooled liquid VP: 0.00735 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):  1.156e+004
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -8.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7203
   Biowin6 (MITI Non-Linear Model):   0.8363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 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):  0.98 Pa (0.00735 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8488 E-12 cm3/molecule-sec
      Half-Life =     2.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000178 (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 :  2.094E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.307  days   
  Kb Half-Life at pH 7:       1.049  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+007  hours   (5.84E+005 days)
    Half-Life from Model Lake : 1.529E+008  hours   (6.371E+006 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       0.00119         52.9         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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