ChemSpider 2D Image | Methyl 2-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate | C9H13N3O3

Methyl 2-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate

  • Molecular FormulaC9H13N3O3
  • Average mass211.218 Da
  • Monoisotopic mass211.095688 Da
  • ChemSpider ID2936935

More details:

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

2-(2-Amino-6-méthyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidineacetic acid, 2-amino-1,4-dihydro-α,6-dimethyl-4-oxo-, methyl ester [ACD/Index Name]
5-pyrimidineacetic acid, 2-amino-4-hydroxy-α,6-dimethyl-, methyl ester
Methyl 2-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate [ACD/IUPAC Name]
Methyl-2-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoat [German] [ACD/IUPAC Name]
2-(2-Amino-4-hydroxy-6-methyl-pyrimidin-5-yl)-propionic acid methyl ester
497943-35-8 [RN]
5-Pyrimidineacetic acid, 2-amino-1,6-dihydro-α,4-dimethyl-6-oxo-, methyl ester
methyl 2-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
Methyl 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoate
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 341.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.5±28.4 °C
    Index of Refraction: 1.593
    Molar Refractivity: 52.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 39.62
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 39.65
    Polar Surface Area: 94 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 153.6±7.0 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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.709e+005
       log Kow used: -0.76 (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 :   4.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.163E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -13.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8212
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8726  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.2373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2223 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.8
      Log Koc:  2.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.758  years  
  Kb Half-Life at pH 7:      17.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+012  hours   (7.496E+010 days)
    Half-Life from Model Lake : 1.962E+013  hours   (8.177E+011 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       2.2e-008        1.45         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


    Advertisement