ChemSpider 2D Image | 3-Benzyl-8-cyclohexyl-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C22H25N5O2

3-Benzyl-8-cyclohexyl-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC22H25N5O2
  • Average mass391.466 Da
  • Monoisotopic mass391.200836 Da
  • ChemSpider ID4070649

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-cyclohexyl-1,7-dimethyl-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-8-cyclohexyl-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-Benzyl-8-cyclohexyl-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-Benzyl-8-cyclohexyl-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-benzyl-6-cyclohexyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
3-benzyl-8-cyclohexyl-1,7-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
896808-89-2 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 111.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 6.53
    ACD/KOC (pH 5.5): 29.52
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 169.55
    ACD/KOC (pH 7.4): 767.16
    Polar Surface Area: 63 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 284.7±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-015  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  0.111
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.555E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -12.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7444
   Biowin2 (Non-Linear Model)     :   0.4601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2207  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3029
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5376
 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):  6.73E-010 Pa (5.05E-012 mm Hg)
  Log Koa (Koawin est  ): 17.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+003 
       Octanol/air (Koa) model:  6.01E+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 =  22.3922 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.732 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    :  6280
      Log Koc:  3.798 

 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 = 3.357 (BCF = 2276)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.22E+010  hours   (2.592E+009 days)
    Half-Life from Model Lake : 6.786E+011  hours   (2.827E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0298          11.5         1000       
   Water     6.98            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  28.3            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

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