ChemSpider 2D Image | 1,3-Dimethyl-8-(2-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C22H19N5O2

1,3-Dimethyl-8-(2-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID2995122

More details:

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

1,3-Dimethyl-8-(2-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-8-(2-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
1,3-Diméthyl-8-(2-méthylphényl)-7-phényl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,3-dimethyl-8-(2-methylphenyl)-7-phenyl- [ACD/Index Name]
1,3-dimethyl-7-phenyl-8-(o-tolyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
1,3-dimethyl-8-(2-methylphenyl)-7-phenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
1,3-dimethyl-8-(2-methylphenyl)-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
2,4-dimethyl-6-(2-methylphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
377062-29-8 [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: 535.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.7±32.9 °C
    Index of Refraction: 1.713
    Molar Refractivity: 111.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.83
    ACD/BCF (pH 5.5): 477.56
    ACD/KOC (pH 5.5): 2875.84
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 479.42
    ACD/KOC (pH 7.4): 2887.05
    Polar Surface Area: 63 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 283.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-016  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.8584
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.4815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3070
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4310
 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):  1.05E-010 Pa (7.85E-013 mm Hg)
  Log Koa (Koawin est  ): 20.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E+004 
       Octanol/air (Koa) model:  6.73E+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 =  11.0513 E-12 cm3/molecule-sec
      Half-Life =     0.968 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.614 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    :  5746
      Log Koc:  3.759 

 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 = 2.590 (BCF = 388.8)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.915E+014  hours   (2.881E+013 days)
    Half-Life from Model Lake : 7.544E+015  hours   (3.143E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.9e-005        23.2         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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