ChemSpider 2D Image | Dimethyl aminomalonate | C5H9NO4

Dimethyl aminomalonate

  • Molecular FormulaC5H9NO4
  • Average mass147.129 Da
  • Monoisotopic mass147.053162 Da
  • ChemSpider ID387061

More details:

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

1,3-dimethyl 2-aminopropanedioate
53704-09-9 [RN]
Aminomalonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl aminomalonate [ACD/IUPAC Name]
Dimethyl-aminomalonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-amino-, dimethyl ester [ACD/Index Name]
(1,3-dimethoxy-1,3-dioxopropan-2-yl)ammonium
[53704-09-9] [RN]
16115-80-3 [RN]
2-Amino-malonicaciddimethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC522525 [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: 155.7±20.0 °C at 760 mmHg
    Vapour Pressure: 3.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.2±3.0 kJ/mol
    Flash Point: 33.2±18.1 °C
    Index of Refraction: 1.441
    Molar Refractivity: 32.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.29
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.39
    Polar Surface Area: 79 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 122.1±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.63 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.485E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -7.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1797
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1789  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9453
   Biowin6 (MITI Non-Linear Model):   0.9440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0321
 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):  219 Pa (1.64 mm Hg)
  Log Koa (Koawin est  ): 5.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-008 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1690 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-007 (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 :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.287E+005  hours   (3.453E+004 days)
    Half-Life from Model Lake :  9.04E+006  hours   (3.767E+005 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       0.0199          11.1         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr

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