ChemSpider 2D Image | Diethyl (carboxymethylamino)methylenemalonate | C10H15NO6

Diethyl (carboxymethylamino)methylenemalonate

  • Molecular FormulaC10H15NO6
  • Average mass245.229 Da
  • Monoisotopic mass245.089935 Da
  • ChemSpider ID1278368

More details:

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

2-{[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]amino}acetic acid
54132-81-9 [RN]
Diethyl (carboxymethylamino)methylenemalonate
N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]glycin [German] [ACD/IUPAC Name]
N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propen-1-yl]glycine [ACD/IUPAC Name]
N-[3-Éthoxy-2-(éthoxycarbonyl)-3-oxo-1-propén-1-yl]glycine [French] [ACD/IUPAC Name]
N-[3-Ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]glycine
Propanedioic acid, 2-[[(carboxymethyl)amino]methylene]-, 1,3-diethyl ester [ACD/Index Name]
(3-Ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl)glycine
[54132-81-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031304.P001 [DBID]
CBMicro_031230 [DBID]
MixCom6_001534 [DBID]
MLS000572400 [DBID]
SMR000194360 [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: 356.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±6.0 kJ/mol
    Flash Point: 169.4±27.9 °C
    Index of Refraction: 1.489
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.95
    ACD/LogD (pH 7.4): -2.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 197.4±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) =  -2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.21E-006 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):  3.198e+004
       log Kow used: -2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8888e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.55  (KowWin est)
  Log Kaw used:  -12.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2057
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3267  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3807  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0397
   Biowin6 (MITI Non-Linear Model):   0.9272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3892
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000989 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.0733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7452 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.359 (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 :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.362E+010  hours   (2.234E+009 days)
    Half-Life from Model Lake : 5.849E+011  hours   (2.437E+010 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       9e-007          3.15         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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