ChemSpider 2D Image | 8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-3-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C25H25N5O4

8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-3-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC25H25N5O4
  • Average mass459.497 Da
  • Monoisotopic mass459.190643 Da
  • ChemSpider ID11102176

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-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]- [ACD/Index Name]
8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-3-(4-methylbenzyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(2,4-Dimethoxyphenyl)-1,7-dimethyl-3-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(2,4-Diméthoxyphényl)-1,7-diméthyl-3-(4-méthylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
8-(2,4-dimethoxyphenyl)-1,7-dimethyl-3-[(4-methylphenyl)methyl]-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
877644-07-0 [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: 607.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 839.95
ACD/KOC (pH 5.5): 4252.67
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 882.09
ACD/KOC (pH 7.4): 4466.02
Polar Surface Area: 81 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 343.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-017  (Modified Grain method)
    Subcooled liquid VP: 4.95E-014 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):  0.08191
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.996E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9200  (months      )
   Biowin4 (Primary Survey Model) :   3.2034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5609
 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):  6.6E-012 Pa (4.95E-014 mm Hg)
  Log Koa (Koawin est  ): 23.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+005 
       Octanol/air (Koa) model:  7.6E+010 
   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 = 184.9697 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 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    :  5260
      Log Koc:  3.721 

 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 = 3.092 (BCF = 1237)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+017  hours   (7.773E+015 days)
    Half-Life from Model Lake : 2.035E+018  hours   (8.48E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       1.2e-006        1.39         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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