ChemSpider 2D Image | Ethyl 4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate | C24H31N5O4

Ethyl 4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate

  • Molecular FormulaC24H31N5O4
  • Average mass453.534 Da
  • Monoisotopic mass453.237610 Da
  • ChemSpider ID4074559

More details:

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

4-[1,7-Diméthyl-3-(3-méthylbutyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,2,3,4,7,8-hexahydro-1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxopyrimido[2,1-f]purin-9(6H)-yl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl]benzoat [German] [ACD/IUPAC Name]
893965-34-9 [RN]
ethyl 4-(3-isopentyl-1,7-dimethyl-2,4-dioxo-1,2,3,4,7,8-hexahydropyrimido[2,1-f]purin-9(6H)-yl)benzoate
ethyl 4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H,9H-pyrimido[1,2-g]purin-9-yl]benzoate
ethyl 4-[1,7-dimethyl-3-(3-methylbutyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl]benzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 337.5±34.3 °C
    Index of Refraction: 1.640
    Molar Refractivity: 124.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1708.66
    ACD/KOC (pH 5.5): 7121.96
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1749.20
    ACD/KOC (pH 7.4): 7290.98
    Polar Surface Area: 88 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 346.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-015  (Modified Grain method)
    Subcooled liquid VP: 1.28E-012 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):  0.01127
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020818 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 :   2.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.625E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -12.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5005
   Biowin2 (Non-Linear Model)     :   0.1715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0823  (months      )
   Biowin4 (Primary Survey Model) :   3.1343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1939
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1350
 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):  1.71E-010 Pa (1.28E-012 mm Hg)
  Log Koa (Koawin est  ): 18.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+004 
       Octanol/air (Koa) model:  1.9E+006 
   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 = 110.3746 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 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    :  2739
      Log Koc:  3.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.897 (BCF = 7892)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+011  hours   (1.761E+010 days)
    Half-Life from Model Lake : 4.611E+012  hours   (1.921E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00795         2.33         1000       
   Water     2.65            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

    Click to predict properties on the Chemicalize site


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