ChemSpider 2D Image | 8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C23H29N5O4

8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC23H29N5O4
  • Average mass439.508 Da
  • Monoisotopic mass439.221954 Da
  • ChemSpider ID4070385

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-[2-(3,4-dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-propyl- [ACD/Index Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[2-(3,4-Diméthoxyphényl)éthyl]-1,6,7-triméthyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
8-(3,4-dimethoxyphenethyl)-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
896804-83-4 [RN]

    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: 1.631
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.56
    ACD/KOC (pH 5.5): 9.72
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 17.30
    ACD/KOC (pH 7.4): 107.59
    Polar Surface Area: 81 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 338.7±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-016  (Modified Grain method)
    Subcooled liquid VP: 7.83E-013 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):  0.1827
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0060218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.489E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -14.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9666
   Biowin2 (Non-Linear Model)     :   0.9530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8893  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0002
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1998
 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):  1.04E-010 Pa (7.83E-013 mm Hg)
  Log Koa (Koawin est  ): 19.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  3.04E+006 
   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 =  61.6544 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 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    :  1545
      Log Koc:  3.189 

 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 = 2.892 (BCF = 779.9)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+013  hours   (5.535E+011 days)
    Half-Life from Model Lake : 1.449E+014  hours   (6.038E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.000965        4.16         1000       
   Water     7.29            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.7            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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