ChemSpider 2D Image | 8-Benzyl-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C21H23N5O2

8-Benzyl-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID4075230

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-Benzyl-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-Benzyl-1,6,7-triméthyl-3-(2-méthyl-2-propén-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
6-benzyl-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
899402-18-7 [RN]
8-benzyl-1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
8-benzyl-1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 108.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 10.10
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 13.84
    ACD/KOC (pH 7.4): 83.28
    Polar Surface Area: 63 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 294.5±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-014  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.2586
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.6494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2768
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4540
 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):  2.37E-009 Pa (1.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+003 
       Octanol/air (Koa) model:  2.25E+004 
   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 =  66.5947 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2504
      Log Koc:  3.399 

 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 = 3.104 (BCF = 1270)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.896E+010  hours   (2.04E+009 days)
    Half-Life from Model Lake : 5.341E+011  hours   (2.226E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.00755         3.3          1000       
   Water     6.7             1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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