ChemSpider 2D Image | 8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C13H17N5O4

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

  • Molecular FormulaC13H17N5O4
  • Average mass307.305 Da
  • Monoisotopic mass307.128052 Da
  • ChemSpider ID4072869

More details:






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

1H-imidazo[2,1-f]purin-2(8H)-one, 4-hydroxy-8-[2-(2-hydroxyethoxy)ethyl]-1,7-dimethyl-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-[2-(2-hydroxyethoxy)ethyl]-1,7-dimethyl- [ACD/Index Name]
8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-[2-(2-Hydroxyéthoxy)éthyl]-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-[2-(2-Hydroxy-ethoxy)-ethyl]-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
4-Hydroxy-1-[2-(2-hydroxy-ethoxy)-ethyl]-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]inden-6-one
4-hydroxy-8-[2-(2-hydroxyethoxy)ethyl]-1,7-dimethyl-1H-imidazo[2,1-f]purin-2(8H)-one
6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
8-(2-(2-hydroxyethoxy)ethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 76.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.44
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.91
    Polar Surface Area: 101 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 65.9±7.0 dyne/cm
    Molar Volume: 194.8±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) =  -0.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  639.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  277.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
        Subcooled liquid VP: 7.96E-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):  768.2
           log Kow used: -0.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  59312 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.35E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.715E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.17  (KowWin est)
      Log Kaw used:  -17.750  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4678
       Biowin2 (Non-Linear Model)     :   0.0441
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5987  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4570  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2113
       Biowin6 (MITI Non-Linear Model):   0.0371
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2688
     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-012 Pa (7.96E-015 mm Hg)
      Log Koa (Koawin est  ): 17.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.83E+006 
           Octanol/air (Koa) model:  9.33E+004 
       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 =  25.1630 E-12 cm3/molecule-sec
          Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.101 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 = 0.500 (BCF = 3.162)
           log Kow used: -0.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.356E+016  hours   (9.815E+014 days)
        Half-Life from Model Lake :  2.57E+017  hours   (1.071E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.000134        10.2         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 979 hr
    
    
    
    
                        

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