ChemSpider 2D Image | Ethyl 4-[3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate | C20H21N5O6

Ethyl 4-[3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate

  • Molecular FormulaC20H21N5O6
  • Average mass427.411 Da
  • Monoisotopic mass427.149170 Da
  • ChemSpider ID4072093

More details:






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

3H-Imidazo[2,1-f]purine-3-acetic acid, 8-[4-(ethoxycarbonyl)phenyl]-1,2,4,6,7,8-hexahydro-1-methyl-2,4-dioxo-, methyl ester [ACD/Index Name]
4-[3-(2-Méthoxy-2-oxoéthyl)-1-méthyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-1,2,3,4,6,7-hexahydro-8H-imidazo[2,1-f]purin-8-yl]benzoat [German] [ACD/IUPAC Name]
893961-88-1 [RN]
C20H21N5O6
ethyl 4-(3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-3,4,6,7-tetrahydro-1H-imidazo[2,1-f]purin-8(2H)-yl)benzoate
ethyl 4-[2-(2-methoxy-2-oxoethyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-6-yl]benzoate
ethyl 4-[3-(2-methoxy-2-oxoethyl)-1-methyl-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purin-8-yl]benzoate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 646.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.6±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.32
ACD/KOC (pH 5.5): 480.08
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.85
ACD/KOC (pH 7.4): 486.62
Polar Surface Area: 114 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 287.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  3.739
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.736 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 :   2.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -14.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2156
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7036
 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):  9.27E-010 Pa (6.95E-012 mm Hg)
  Log Koa (Koawin est  ): 18.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  3.8E+005 
   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 =  95.5732 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.343 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    :  47.16
      Log Koc:  1.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.085E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.182  days   
  Kb Half-Life at pH 7:     131.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.773 (BCF = 59.26)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.728E+013  hours   (1.97E+012 days)
    Half-Life from Model Lake : 5.158E+014  hours   (2.149E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       4.88e-005       2.69         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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