ChemSpider 2D Image | 8-(3,5-Dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C24H23N5O2

8-(3,5-Dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC24H23N5O2
  • Average mass413.472 Da
  • Monoisotopic mass413.185181 Da
  • ChemSpider ID3520044

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-(3,5-dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)- [ACD/Index Name]
8-(3,5-Dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(3,5-Dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(3,5-Diméthylphényl)-1,3-diméthyl-7-(4-méthylphényl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-(3,5-Dimethyl-phenyl)-5,7-dimethyl-2-p-tolyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
6-(3,5-dimethylphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
8-(3,5-dimethylphenyl)-1,3-dimethyl-7-(4-methylphenyl)-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
848751-70-2 [RN]
AC1N88LC
AKOS001728634
More...

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

A3980/0169509 [DBID]
ZINC02434889 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.8±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 120.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2491.46
    ACD/KOC (pH 5.5): 9381.69
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2501.36
    ACD/KOC (pH 7.4): 9418.99
    Polar Surface Area: 63 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 314.2±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-016  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.06687
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -16.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7152
   Biowin2 (Non-Linear Model)     :   0.2465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0631  (months      )
   Biowin4 (Primary Survey Model) :   3.0470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3240
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2018
 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):  2.52E-011 Pa (1.89E-013 mm Hg)
  Log Koa (Koawin est  ): 21.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  6.97E+008 
   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 =  31.0215 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.138 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    :  1.477E+004
      Log Koc:  4.169 

 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 = 3.433 (BCF = 2707)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.887E+014  hours   (2.453E+013 days)
    Half-Life from Model Lake : 6.422E+015  hours   (2.676E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       7.52e-005       8.28         1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  30.6            1.3e+004     0          
     Persistence Time: 4.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement