ChemSpider 2D Image | Ethyl oxamate | C4H7NO3

Ethyl oxamate

  • Molecular FormulaC4H7NO3
  • Average mass117.103 Da
  • Monoisotopic mass117.042595 Da
  • ChemSpider ID62451

More details:

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

210-512-8 [EINECS]
617-36-7 [RN]
Acetic acid, 2-amino-2-oxo-, ethyl ester [ACD/Index Name]
Acetic acid, aminooxo-, ethyl ester
Amino(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-amino-2-oxoacetate
Ethyl amino(oxo)acetate [ACD/IUPAC Name]
Ethyl oxamate
Ethylamino(oxo)acetat
Ethyl-amino(oxo)acetat [German] [ACD/IUPAC Name]
More...

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

506728 [DBID]
75780_FLUKA [DBID]
AI3-61779 [DBID]
E43209_ALDRICH [DBID]
NSC48381 [DBID]
ZINC01679740 [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: 188.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 87.0±18.9 °C
Index of Refraction: 1.437
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.81
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.81
Polar Surface Area: 69 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 98.8±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00776  (Modified Grain method)
    Subcooled liquid VP: 0.0174 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):  1e+006
       log Kow used: -1.62 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0761
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0264  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8839
   Biowin6 (MITI Non-Linear Model):   0.9491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3865
 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):  2.32 Pa (0.0174 mm Hg)
  Log Koa (Koawin est  ): 6.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  6.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  5.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6617 E-12 cm3/molecule-sec
      Half-Life =     2.921 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.516
      Log Koc:  0.181 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+006  hours   (1.263E+005 days)
    Half-Life from Model Lake : 3.307E+007  hours   (1.378E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00492         70.1         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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