ChemSpider 2D Image | Methyl (9-benzyl-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate | C19H21N5O4

Methyl (9-benzyl-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID2937274

More details:






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

(9-Benzyl-1-méthyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acétate de méthyle [French] [ACD/IUPAC Name]
Methyl (9-benzyl-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetate [ACD/IUPAC Name]
Methyl-(9-benzyl-1-methyl-2,4-dioxo-1,4,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(2H)-yl)acetat [German] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-3(2H)-acetic acid, 1,4,6,7,8,9-hexahydro-1-methyl-2,4-dioxo-9-(phenylmethyl)-, methyl ester [ACD/Index Name]
849912-70-5 [RN]
methyl 2-(9-benzyl-1-methyl-2,4-dioxo-1,2,6,7,8,9-hexahydropyrimido[2,1-f]purin-3(4H)-yl)acetate
methyl 2-(9-benzyl-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
methyl 2-{9-benzyl-1-methyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-3-yl}acetate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 30.15
    ACD/KOC (pH 5.5): 374.99
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.25
    ACD/KOC (pH 7.4): 463.28
    Polar Surface Area: 88 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 268.8±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) =  2.72
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  619.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.95E-014  (Modified Grain method)
        Subcooled liquid VP: 2.33E-011 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):  18.41
           log Kow used: 2.72 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17.177 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.28E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.356E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.72  (KowWin est)
      Log Kaw used:  -13.281  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.001
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6620
       Biowin2 (Non-Linear Model)     :   0.7721
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2404  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0748
       Biowin6 (MITI Non-Linear Model):   0.0051
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8264
     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):  3.11E-009 Pa (2.33E-011 mm Hg)
      Log Koa (Koawin est  ): 16.001
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  966 
           Octanol/air (Koa) model:  2.46E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  65.7395 E-12 cm3/molecule-sec
          Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.952 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  136.6
          Log Koc:  2.135 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
      Kb Half-Life at pH 8:      13.197  days   
      Kb Half-Life at pH 7:     131.972  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.395 (BCF = 24.83)
           log Kow used: 2.72 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.956E+011  hours   (3.732E+010 days)
        Half-Life from Model Lake : 9.771E+012  hours   (4.071E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.90  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.79  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       0.000722        3.9          1000       
       Water     14.3            900          1000       
       Soil      85.5            1.8e+003     1000       
       Sediment  0.179           8.1e+003     0          
         Persistence Time: 1.71e+003 hr
    
    
    
    
                        

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