ChemSpider 2D Image | Ethyl [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 | C22H25N5O4

Ethyl [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 FormulaC22H25N5O4
  • Average mass423.465 Da
  • Monoisotopic mass423.190643 Da
  • ChemSpider ID4985343

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 d'éthyle [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-, ethyl ester [ACD/Index Name]
Ethyl [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]
Ethyl-[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]
878732-38-8 [RN]
ethyl 2-(8-(2,4-dimethylphenyl)-1,6,7-trimethyl-2,4-dioxo-1H-imidazo[2,1-f]purin-3(2H,4H,8H)-yl)acetate
ethyl 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

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

BAS 13030023 [DBID]
ZINC04370507 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 417.68
ACD/KOC (pH 5.5): 2216.76
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.42
ACD/KOC (pH 7.4): 3929.61
Polar Surface Area: 89 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 313.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  672.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-016  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  0.2228
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10408 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 :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.370E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.1931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8726
 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):  1.22E-010 Pa (9.12E-013 mm Hg)
  Log Koa (Koawin est  ): 20.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+004 
       Octanol/air (Koa) model:  1.57E+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 =  18.0644 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.105 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    :  649.3
      Log Koc:  2.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.905 (BCF = 803.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.576E+014  hours   (2.74E+013 days)
    Half-Life from Model Lake : 7.174E+015  hours   (2.989E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       1.65e-005       14.2         1000       
   Water     7.23            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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