ChemSpider 2D Image | 1-Methyl-8-(4-methylphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione | C15H15N5O2

1-Methyl-8-(4-methylphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione

  • Molecular FormulaC15H15N5O2
  • Average mass297.312 Da
  • Monoisotopic mass297.122589 Da
  • ChemSpider ID590621

More details:

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

1H-imidazo[2,1-f]purin-2(6H)-one, 7,8-dihydro-4-hydroxy-1-methyl-8-(4-methylphenyl)-
1H-Imidazo[2,1-f]purine-2,4(3H,6H)-dione, 7,8-dihydro-1-methyl-8-(4-methylphenyl)- [ACD/Index Name]
1-Methyl-8-(4-methylphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
1-Methyl-8-(4-methylphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [ACD/IUPAC Name]
1-Méthyl-8-(4-méthylphényl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
((2S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2,5-dihydrofuran-2-yl)methyl acetat
1-methyl-8-(4-methylphenyl)-1,3,5-trihydroimidazolidino[1,2-h]purine-2,4-dione
1-methyl-8-(4-methylphenyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
4-hydroxy-1-methyl-8-(4-methylphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-2(6H)-one
4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00041935 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.769
    Molar Refractivity: 80.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.14
    ACD/KOC (pH 5.5): 217.09
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.73
    ACD/KOC (pH 7.4): 226.93
    Polar Surface Area: 70 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 194.7±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-014  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  53.22
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.292E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4554
   Biowin2 (Non-Linear Model)     :   0.0542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2125  (months      )
   Biowin4 (Primary Survey Model) :   3.0622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1430
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3119
 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):  5.48E-009 Pa (4.11E-011 mm Hg)
  Log Koa (Koawin est  ): 14.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  547 
       Octanol/air (Koa) model:  117 
   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 = 209.2666 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 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    :  133.3
      Log Koc:  2.125 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.445 (BCF = 27.84)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.185E+010  hours   (1.327E+009 days)
    Half-Life from Model Lake : 3.474E+011  hours   (1.448E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0056          1.23         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.32e+003 hr

    Click to predict properties on the Chemicalize site


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