ChemSpider 2D Image | 3-(3-Hydroxypropyl)-1-methyl-8-(4-phenoxyphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione | C23H23N5O4

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

  • Molecular FormulaC23H23N5O4
  • Average mass433.460 Da
  • Monoisotopic mass433.175018 Da
  • ChemSpider ID4078017

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-(3-hydroxypropyl)-1-methyl-8-(4-phenoxyphenyl)- [ACD/Index Name]
3-(3-Hydroxypropyl)-1-methyl-8-(4-phenoxyphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-2,4(3H,6H)-dion [German] [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-1-methyl-8-(4-phenoxyphenyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-1-méthyl-8-(4-phénoxyphényl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione [French] [ACD/IUPAC Name]
2-(3-hydroxypropyl)-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
3-(3-hydroxypropyl)-1-methyl-8-(4-phenoxyphenyl)-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
893957-61-4 [RN]

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

ZINC02341352 [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: 682.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.3±34.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 73.89
    ACD/KOC (pH 5.5): 745.75
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.87
    ACD/KOC (pH 7.4): 785.89
    Polar Surface Area: 91 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 305.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-020  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  0.6946
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -17.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7547
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1103  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0438
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8103
 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):  6.71E-015 Pa (5.03E-017 mm Hg)
  Log Koa (Koawin est  ): 21.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+008 
       Octanol/air (Koa) model:  7.08E+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 = 206.8899 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 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    :  322.2
      Log Koc:  2.508 

 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 = 1.748 (BCF = 55.93)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+016  hours   (5.72E+014 days)
    Half-Life from Model Lake : 1.498E+017  hours   (6.24E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0114          1.24         1000       
   Water     10.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  3.17            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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