ChemSpider 2D Image | 6-Ethyl-1,3-dimethyl-8-(4-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C24H23N5O2

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

  • Molecular FormulaC24H23N5O2
  • Average mass413.472 Da
  • Monoisotopic mass413.185181 Da
  • ChemSpider ID897196

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 6-ethyl-1,3-dimethyl-8-(4-methylphenyl)-7-phenyl- [ACD/Index Name]
6-Ethyl-1,3-dimethyl-8-(4-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
6-Ethyl-1,3-dimethyl-8-(4-methylphenyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
6-Éthyl-1,3-diméthyl-8-(4-méthylphényl)-7-phényl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
3-Ethyl-5,7-dimethyl-2-phenyl-1-p-tolyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
442673-37-2 [RN]
6-ethyl-1,3-dimethyl-8-(4-methylphenyl)-7-phenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
8-ethyl-2,4-dimethyl-6-(4-methylphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
AC1LKLPK
AKOS001745131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2859/0120514 [DBID]
ZINC00719717 [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: 551.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 319.37
    ACD/KOC (pH 5.5): 1163.32
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2554.30
    ACD/KOC (pH 7.4): 9304.20
    Polar Surface Area: 63 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 315.0±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) =  5.31

 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):  0.07469
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.1205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4540
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5369
 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  ): 21.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  5.05E+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 =  13.0852 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.809 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    :  1.836E+004
      Log Koc:  4.264 

 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 = 3.389 (BCF = 2450)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.893E+014  hours   (2.039E+013 days)
    Half-Life from Model Lake : 5.338E+015  hours   (2.224E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       9.28e-005       19.6         1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

    Click to predict properties on the Chemicalize site


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