ChemSpider 2D Image | 8-[4-(Dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C25H26N6O3

8-[4-(Dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC25H26N6O3
  • Average mass458.512 Da
  • Monoisotopic mass458.206635 Da
  • ChemSpider ID21357574

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-[4-(dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl- [ACD/Index Name]
8-[4-(Dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[4-(Dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[4-(Diméthylamino)phényl]-3-(3-hydroxypropyl)-1-méthyl-7-phényl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
6-[4-(dimethylamino)phenyl]-2-(3-hydroxypropyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
8-[4-(dimethylamino)phenyl]-3-(3-hydroxypropyl)-1-methyl-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
951963-74-9 [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: 638.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.2±34.3 °C
    Index of Refraction: 1.689
    Molar Refractivity: 129.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 3.02
    ACD/KOC (pH 5.5): 26.26
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 81.39
    ACD/KOC (pH 7.4): 707.61
    Polar Surface Area: 86 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 339.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-022  (Modified Grain method)
    Subcooled liquid VP: 7.51E-019 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):  1.603
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.300E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -22.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1153  (months      )
   Biowin4 (Primary Survey Model) :   3.0340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3410
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0029
 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):  1E-016 Pa (7.51E-019 mm Hg)
  Log Koa (Koawin est  ): 25.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+010 
       Octanol/air (Koa) model:  1.03E+013 
   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 = 215.6317 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  321.9
      Log Koc:  2.508 

 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 = 1.283 (BCF = 19.2)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.132E+020  hours   (3.388E+019 days)
    Half-Life from Model Lake : 8.871E+021  hours   (3.696E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.55e-005       1.19         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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