ChemSpider 2D Image | 8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C19H21N5O4

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

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID2329722

More details:






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

1H-imidazo[2,1-f]purin-2(8H)-one, 8-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-1,7-dimethyl-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-[2-(3,4-dimethoxyphenyl)ethyl]-1,7-dimethyl- [ACD/Index Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[2-(3,4-Diméthoxyphényl)éthyl]-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1,7-Dimethyl-8-(3,4-dimethoxyphenethyl)-1H-imidazo(2,1-f)purine-2,4(3H,8H)-dione
1,7-Dimethyl-8-homoveratrylimidazo(1,2-f)xanthine
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-4-hydroxy-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]inden-6-one
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 1,7-dimethyl-8-(3,4-dimethoxyphenethyl)-
1H-Imidazo(2,1-f)purine-3,4(3H,8H)-dione, 8-(2-(3,4-dimethoxyphenyl)ethyl)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 101.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.99
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 4.39
    ACD/KOC (pH 7.4): 63.50
    Polar Surface Area: 90 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 270.1±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) =  2.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  692.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  302.61  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.07E-016  (Modified Grain method)
        Subcooled liquid VP: 2.62E-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):  12.51
           log Kow used: 2.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.64911 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.16E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.326E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.92  (KowWin est)
      Log Kaw used:  -15.054  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.974
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9387
       Biowin2 (Non-Linear Model)     :   0.9619
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0882  (months      )
       Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0342
       Biowin6 (MITI Non-Linear Model):   0.0089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1041
     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):  3.49E-011 Pa (2.62E-013 mm Hg)
      Log Koa (Koawin est  ): 17.974
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.59E+004 
           Octanol/air (Koa) model:  2.31E+005 
       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 =  53.8954 E-12 cm3/molecule-sec
          Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.381 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    :  202.6
          Log Koc:  2.307 
    
     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 = 1.552 (BCF = 35.62)
           log Kow used: 2.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.301E+013  hours   (2.209E+012 days)
        Half-Life from Model Lake : 5.782E+014  hours   (2.409E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.06  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.95  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       0.000863        4.76         1000       
       Water     11.2            1.44e+003    1000       
       Soil      88.6            2.88e+003    1000       
       Sediment  0.232           1.3e+004     0          
         Persistence Time: 2.63e+003 hr
    
    
    
    
                        

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