ChemSpider 2D Image | 8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C17H17N5O4

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

  • Molecular FormulaC17H17N5O4
  • Average mass355.348 Da
  • Monoisotopic mass355.128052 Da
  • ChemSpider ID4152198

More details:

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

1H-imidazo[2,1-f]purin-2(8H)-one, 8-(2,4-dimethoxyphenyl)-4-hydroxy-1,7-dimethyl-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(2,4-dimethoxyphenyl)-1,7-dimethyl- [ACD/Index Name]
8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(2,4-Diméthoxyphényl)-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-(2,4-Dimethoxy-phenyl)-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
1-(2,4-Dimethoxy-phenyl)-4-hydroxy-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]inden-6-one
6-(2,4-dimethoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
8-(2,4-dimethoxyphenyl)-4-hydroxy-1,7-dimethyl-1H-imidazo[2,1-f]purin-2(8H)-one
879466-83-8 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.66
    ACD/KOC (pH 5.5): 212.09
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 12.94
    ACD/KOC (pH 7.4): 216.74
    Polar Surface Area: 90 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 238.0±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-016  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  46.33
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.004E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -17.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8973
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2250  (months      )
   Biowin4 (Primary Survey Model) :   3.4222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1240
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1999
 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):  9.43E-011 Pa (7.07E-013 mm Hg)
  Log Koa (Koawin est  ): 20.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+004 
       Octanol/air (Koa) model:  5.04E+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 = 174.8027 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 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    :  60.79
      Log Koc:  1.784 

 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 = 1.193 (BCF = 15.61)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+016  hours   (1.335E+015 days)
    Half-Life from Model Lake : 3.495E+017  hours   (1.456E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       5.55e-007       1.47         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement