ChemSpider 2D Image | Methyl 2-amino-6-hydroxypyrimidine-4-carboxylate | C6H7N3O3

Methyl 2-amino-6-hydroxypyrimidine-4-carboxylate

  • Molecular FormulaC6H7N3O3
  • Average mass169.138 Da
  • Monoisotopic mass169.048737 Da
  • ChemSpider ID210163

More details:

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

2-Amino-6-oxo-3,6-dihydro-4-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, 2-amino-3,6-dihydro-6-oxo-, methyl ester [ACD/Index Name]
4-pyrimidinecarboxylic acid, 2-amino-6-hydroxy-, methyl ester
Methyl 2-amino-6-hydroxypyrimidine-4-carboxylate
Methyl 2-amino-6-oxo-3,6-dihydro-4-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl-2-amino-6-oxo-3,6-dihydro-4-pyrimidincarboxylat [German] [ACD/IUPAC Name]
21615-64-5 [RN]
24727-23-9 [RN]
Methyl 2-amino-6-oxo-1,6-dihydropyrimidine-4-carboxylate
methyl2-amino-6-hydroxypyrimidine-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC46803 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 318.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.6±30.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 38.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.45
    ACD/LogD (pH 5.5): -1.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.65
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.02
    Polar Surface Area: 94 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 62.6±7.0 dyne/cm
    Molar Volume: 107.0±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-007  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  6.485e+005
       log Kow used: -1.19 (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:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.246E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5593
   Biowin6 (MITI Non-Linear Model):   0.5342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8548
 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):  0.000681 Pa (5.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  0.213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6048 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.24
      Log Koc:  1.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.184E+011  hours   (1.743E+010 days)
    Half-Life from Model Lake : 4.564E+012  hours   (1.902E+011 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       5.15e-008       2.78         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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