ChemSpider 2D Image | Benzyl [8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetate | C27H27N5O4

Benzyl [8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetate

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID11101797

More details:

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

[8-(2,4-Diméthylphényl)-1,6,7-triméthyl-2,4-dioxo-1,2,4,8-tétrahydro-3H-imidazo[2,1-f]purin-3-yl]acétate de benzyle [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetic acid, 8-(2,4-dimethylphenyl)-1,2,4,8-tetrahydro-1,6,7-trimethyl-2,4-dioxo-, phenylmethyl ester [ACD/Index Name]
Benzyl [8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetate [ACD/IUPAC Name]
Benzyl-[8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetat [German] [ACD/IUPAC Name]
899727-10-7 [RN]
benzyl 2-(8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1H-imidazo[2,1-f]purin-3(2H,4H,8H)-yl)acetate
benzyl 2-[8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl]acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2141.39
ACD/KOC (pH 5.5): 7142.00
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3796.00
ACD/KOC (pH 7.4): 12660.47
Polar Surface Area: 89 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 366.0±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-018  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.02205
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9912  (months      )
   Biowin4 (Primary Survey Model) :   3.1084  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0853
 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):  1.37E-012 Pa (1.03E-014 mm Hg)
  Log Koa (Koawin est  ): 22.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+006 
       Octanol/air (Koa) model:  1.36E+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 =  22.7421 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.644 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    :  1.416E+004
      Log Koc:  4.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.923E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.172  days   
  Kb Half-Life at pH 7:      41.724  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.457 (BCF = 2864)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+016  hours   (4.838E+014 days)
    Half-Life from Model Lake : 1.267E+017  hours   (5.278E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       8.61e-005       11.3         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

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