ChemSpider 2D Image | 3-(3-Hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C25H25N5O4

3-(3-Hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC25H25N5O4
  • Average mass459.497 Da
  • Monoisotopic mass459.190643 Da
  • ChemSpider ID4045280

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 3-(3-hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)- [ACD/Index Name]
3-(3-Hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-1,6,7-triméthyl-8-(4-phénoxyphényl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-(3-hydroxypropyl)-4,7,8-trimethyl-6-(4-phenoxyphenyl)purino[7,8-a]imidazole-1,3-dione
3-(3-hydroxypropyl)-1,6,7-trimethyl-8-(4-phenoxyphenyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
896596-02-4 [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: 607.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.4±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 127.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 14.82
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 66.15
    ACD/KOC (pH 7.4): 526.69
    Polar Surface Area: 92 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 335.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-022  (Modified Grain method)
    Subcooled liquid VP: 2.05E-018 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):  0.1466
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.988E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -20.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0573
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1601  (months      )
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0100
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2390
 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):  2.73E-016 Pa (2.05E-018 mm Hg)
  Log Koa (Koawin est  ): 25.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+010 
       Octanol/air (Koa) model:  7.64E+012 
   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 =  24.1698 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.310 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    :  776.3
      Log Koc:  2.890 

 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 = 2.215 (BCF = 163.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.742E+019  hours   (1.559E+018 days)
    Half-Life from Model Lake : 4.083E+020  hours   (1.701E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000172        10.6         1000       
   Water     7.37            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.82            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


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