ChemSpider 2D Image | 2-Methoxymalonamide | C4H8N2O3


  • Molecular FormulaC4H8N2O3
  • Average mass132.118 Da
  • Monoisotopic mass132.053497 Da
  • ChemSpider ID71063

More details:

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

225-698-6 [EINECS]
2-Methoxymalonamid [German] [ACD/IUPAC Name]
2-Methoxymalonamide [ACD/IUPAC Name]
2-Méthoxymalonamide [French] [ACD/IUPAC Name]
Propanediamide, 2-methoxy- [ACD/Index Name]
5018-31-5 [RN]
5197-28-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 343.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 225.2±22.8 °C
Index of Refraction: 1.484
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.89
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 95 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 102.9±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) =  -2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  6.429e+005
       log Kow used: -2.53 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.53  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7576
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7901  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5236
   Biowin6 (MITI Non-Linear Model):   0.5734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8023
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 8.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  7.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4862 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.018E+009  hours   (1.257E+008 days)
    Half-Life from Model Lake : 3.292E+010  hours   (1.372E+009 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       5.3e-006        22.3         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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