ChemSpider 2D Image | 8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-3-(2-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C27H29N5O4

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

  • Molecular FormulaC27H29N5O4
  • Average mass487.550 Da
  • Monoisotopic mass487.221954 Da
  • ChemSpider ID11090228

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-(3,4-dimethoxyphenyl)ethyl]-1,7-dimethyl-3-[(2-methylphenyl)methyl]- [ACD/Index Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-3-(2-methylbenzyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[2-(3,4-Dimethoxyphenyl)ethyl]-1,7-dimethyl-3-(2-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[2-(3,4-Diméthoxyphényl)éthyl]-1,7-diméthyl-3-(2-méthylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
8-(3,4-dimethoxyphenethyl)-1,7-dimethyl-3-(2-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
8-[2-(3,4-dimethoxyphenyl)ethyl]-1,7-dimethyl-3-[(2-methylphenyl)methyl]-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
877644-39-8 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.649
Molar Refractivity: 136.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 5.50
ACD/KOC (pH 5.5): 26.56
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 153.22
ACD/KOC (pH 7.4): 739.65
Polar Surface Area: 81 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 375.2±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-018  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.02175
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7832  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2570
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6567
 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):  2.43E-012 Pa (1.82E-014 mm Hg)
  Log Koa (Koawin est  ): 21.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+006 
       Octanol/air (Koa) model:  3.48E+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 =  64.0624 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.004 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    :  1.789E+004
      Log Koc:  4.253 

 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 = 3.451 (BCF = 2823)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+014  hours   (1.272E+013 days)
    Half-Life from Model Lake : 3.331E+015  hours   (1.388E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00176         4.01         1000       
   Water     4.56            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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