ChemSpider 2D Image | 8-[2-(Adamantan-1-yl)ethyl]-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C28H33N5O3


  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID3515237

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-tricyclo[,7]dec-1-ylethyl)- [ACD/Index Name]
8-[2-(Adamantan-1-yl)ethyl]-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[2-(Adamantan-1-yl)ethyl]-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[2-(Adamantan-1-yl)éthyl]-7-(4-méthoxyphényl)-1,3-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
442658-29-9 [RN]

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

A2787/0117803 [DBID]
EU-0019707 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.745
    Molar Refractivity: 135.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 262.17
    ACD/KOC (pH 5.5): 739.47
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5132.98
    ACD/KOC (pH 7.4): 14477.95
    Polar Surface Area: 72 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 59.7±7.0 dyne/cm
    Molar Volume: 334.8±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) =  6.64
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  732.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  321.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-017  (Modified Grain method)
        Subcooled liquid VP: 2.24E-014 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):  0.001869
           log Kow used: 6.64 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.4148e-005 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.01E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.528E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.64  (KowWin est)
      Log Kaw used:  -13.384  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.024
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4639
       Biowin2 (Non-Linear Model)     :   0.0331
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8536  (months      )
       Biowin4 (Primary Survey Model) :   3.0694  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1758
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5857
     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):  2.99E-012 Pa (2.24E-014 mm Hg)
      Log Koa (Koawin est  ): 20.024
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1E+006 
           Octanol/air (Koa) model:  2.59E+007 
       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 =  41.4380 E-12 cm3/molecule-sec
          Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.097 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    :  8.074E+004
          Log Koc:  4.907 
     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 = 4.411 (BCF = 2.579e+004)
           log Kow used: 6.64 (estimated)
     Volatilization from Water:
        Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.279E+012  hours   (5.328E+010 days)
        Half-Life from Model Lake : 1.395E+013  hours   (5.812E+011 days)
     Removal In Wastewater Treatment:
        Total removal:              93.60  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.82  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       0.039           6.19         1000       
       Water     1.69            1.44e+003    1000       
       Soil      36.2            2.88e+003    1000       
       Sediment  62              1.3e+004     0          
         Persistence Time: 4.87e+003 hr

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