ChemSpider 2D Image | 3-(2-Methoxyethyl)-8-(4-methoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione | C18H21N5O4

3-(2-Methoxyethyl)-8-(4-methoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione

  • Molecular FormulaC18H21N5O4
  • Average mass371.390 Da
  • Monoisotopic mass371.159363 Da
  • ChemSpider ID4044896

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,6H)-dione, 7,8-dihydro-3-(2-methoxyethyl)-8-(4-methoxyphenyl)-1-methyl- [ACD/Index Name]
3-(2-Methoxyethyl)-8-(4-methoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
3-(2-Methoxyethyl)-8-(4-methoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [ACD/IUPAC Name]
3-(2-Méthoxyéthyl)-8-(4-méthoxyphényl)-1-méthyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
2-(2-methoxyethyl)-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
3-(2-methoxyethyl)-8-(4-methoxyphenyl)-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
893951-64-9 [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: 594.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.1±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.71
    ACD/KOC (pH 5.5): 291.76
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.23
    ACD/KOC (pH 7.4): 299.49
    Polar Surface Area: 80 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 261.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.66E-011 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):  54.41
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1500
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.0913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1085
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1265
 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):  7.55E-009 Pa (5.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  1.88E+004 
   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 = 193.9715 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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    :  26.58
      Log Koc:  1.425 

 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 = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.945E+013  hours   (8.106E+011 days)
    Half-Life from Model Lake : 2.122E+014  hours   (8.843E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       1.04e-005       1.32         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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