ChemSpider 2D Image | 3-(3-Hydroxypropyl)-8-(4-methoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C19H21N5O4

3-(3-Hydroxypropyl)-8-(4-methoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID4071727

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)-8-(4-methoxyphenyl)-1,7-dimethyl- [ACD/Index Name]
3-(3-Hydroxypropyl)-8-(4-methoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-8-(4-methoxyphenyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-8-(4-méthoxyphényl)-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-(3-hydroxypropyl)-6-(4-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
896820-90-9 [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: 546.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 284.0±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.13
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 5.30
    ACD/KOC (pH 7.4): 96.31
    Polar Surface Area: 92 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 267.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-018  (Modified Grain method)
    Subcooled liquid VP: 1.09E-015 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):  62.46
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.908E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9108
   Biowin2 (Non-Linear Model)     :   0.8208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1625
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2168
 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):  1.45E-013 Pa (1.09E-015 mm Hg)
  Log Koa (Koawin est  ): 22.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+007 
       Octanol/air (Koa) model:  9.42E+009 
   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 =  30.1936 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.251 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    :  21.09
      Log Koc:  1.324 

 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 = 0.272 (BCF = 1.871)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+019  hours   (5.803E+017 days)
    Half-Life from Model Lake : 1.519E+020  hours   (6.331E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       1.31e-006       8.5          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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