ChemSpider 2D Image | 3-(2,3-Dihydroxypropyl)-8-(4-ethoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione | C19H23N5O5

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

  • Molecular FormulaC19H23N5O5
  • Average mass401.416 Da
  • Monoisotopic mass401.169922 Da
  • ChemSpider ID4071369

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,6H)-dione, 3-(2,3-dihydroxypropyl)-8-(4-ethoxyphenyl)-7,8-dihydro-1-methyl- [ACD/Index Name]
3-(2,3-Dihydroxypropyl)-8-(4-ethoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
3-(2,3-Dihydroxypropyl)-8-(4-ethoxyphenyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [ACD/IUPAC Name]
3-(2,3-Dihydroxypropyl)-8-(4-éthoxyphényl)-1-méthyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
2-(2,3-dihydroxypropyl)-6-(4-ethoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
304868-79-9 [RN]
AC1NKFVU
MCULE-3837330748
MolPort-000-777-132
Oprea1_681424
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 692.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.6±3.0 kJ/mol
    Flash Point: 372.7±34.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 103.2±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.59
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 2.99
    ACD/KOC (pH 5.5): 75.59
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.09
    ACD/KOC (pH 7.4): 77.98
    Polar Surface Area: 111 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 63.8±7.0 dyne/cm
    Molar Volume: 266.0±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-020  (Modified Grain method)
    Subcooled liquid VP: 7.95E-017 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):  188.8
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -18.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.3940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6640
 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):  1.06E-014 Pa (7.95E-017 mm Hg)
  Log Koa (Koawin est  ): 19.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+008 
       Octanol/air (Koa) model:  1.32E+007 
   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 = 197.3586 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 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    :  10
      Log Koc:  1.000 

 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 = -0.267 (BCF = 0.541)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+017  hours   (4.178E+015 days)
    Half-Life from Model Lake : 1.094E+018  hours   (4.557E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00328         1.3          1000       
   Water     34.9            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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