ChemSpider 2D Image | 2-[8-(2-Methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide | C24H22N6O4

2-[8-(2-Methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide

  • Molecular FormulaC24H22N6O4
  • Average mass458.469 Da
  • Monoisotopic mass458.170258 Da
  • ChemSpider ID18432046

More details:

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

2-[8-(2-Methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamid [German] [ACD/IUPAC Name]
2-[8-(2-Methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide [ACD/IUPAC Name]
2-[8-(2-Méthoxy-5-méthylphényl)-1-méthyl-2,4-dioxo-7-phényl-1,2,4,8-tétrahydro-3H-imidazo[2,1-f]purin-3-yl]acétamide [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetamide, 1,2,4,8-tetrahydro-8-(2-methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl- [ACD/Index Name]
2-(8-(2-methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1H-imidazo[2,1-f]purin-3(2H,4H,8H)-yl)acetamide
2-[8-(2-methoxy-5-methylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl]acetamide
886901-01-5 [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: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.06
ACD/KOC (pH 5.5): 599.71
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.84
ACD/KOC (pH 7.4): 619.50
Polar Surface Area: 115 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 61.0±7.0 dyne/cm
Molar Volume: 316.3±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-020  (Modified Grain method)
    Subcooled liquid VP: 1.75E-016 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):  12.93
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -22.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0230  (months      )
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6994
 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):  2.33E-014 Pa (1.75E-016 mm Hg)
  Log Koa (Koawin est  ): 25.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+008 
       Octanol/air (Koa) model:  4.63E+012 
   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 =  30.8751 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.157 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    :  3481
      Log Koc:  3.542 

 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 = 1.116 (BCF = 13.07)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+021  hours   (1.757E+020 days)
    Half-Life from Model Lake :   4.6E+022  hours   (1.917E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       2.92e-008       8.31         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement