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

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

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID2544256

More details:






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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(3-hydroxypropyl)-7-(4-methoxyphenyl)-1,3-dimethyl- [ACD/Index Name]
8-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(3-Hydroxypropyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(3-Hydroxypropyl)-7-(4-méthoxyphényl)-1,3-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-(3-Hydroxy-propyl)-2-(4-methoxy-phenyl)-5,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
376383-02-7 [RN]
6-(3-hydroxypropyl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
8-(3-hydroxypropyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione

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

A2673/0113881 [DBID]
AG-205/40959815 [DBID]
ChemDiv2_005148 [DBID]
EU-0086292 [DBID]
ZINC02190743 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    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: 2.14
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.27
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 12.72
    ACD/KOC (pH 7.4): 202.26
    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):  673.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  293.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.62E-019  (Modified Grain method)
        Subcooled liquid VP: 6.5E-016 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 :   3.36E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.333E-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:  -17.862  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.972
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8561
       Biowin2 (Non-Linear Model)     :   0.7200
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4560  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1214
       Biowin6 (MITI Non-Linear Model):   0.0142
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5090
     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):  8.67E-014 Pa (6.5E-016 mm Hg)
      Log Koa (Koawin est  ): 19.972
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.46E+007 
           Octanol/air (Koa) model:  2.3E+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 =  26.2903 E-12 cm3/molecule-sec
          Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.882 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:  3.36E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.407E+016  hours   (1.42E+015 days)
        Half-Life from Model Lake : 3.717E+017  hours   (1.549E+016 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       0.000923        9.76         1000       
       Water     21.1            900          1000       
       Soil      78.8            1.8e+003     1000       
       Sediment  0.0936          8.1e+003     0          
         Persistence Time: 1.47e+003 hr
    
    
    
    
                        

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