ChemSpider 2D Image | 8-(2-Methoxyethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C12H15N5O3

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

  • Molecular FormulaC12H15N5O3
  • Average mass277.279 Da
  • Monoisotopic mass277.117493 Da
  • ChemSpider ID4073503

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-methoxyethyl)-1,7-dimethyl-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(2-methoxyethyl)-1,7-dimethyl- [ACD/Index Name]
8-(2-Methoxyethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(2-Methoxyethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(2-Méthoxyéthyl)-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1-(2-Methoxy-ethyl)-2,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
4-hydroxy-8-(2-methoxyethyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2(8H)-one
6-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
8-(2-methoxyethyl)-1,7-dimethyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4- dione
896674-09-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.712
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.28
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.22
    Polar Surface Area: 81 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 180.6±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 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):  3449
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3151.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.461E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -13.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3233
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0410
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 14.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  43.3 
   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 =  14.8239 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.658 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.526E+010 days)
    Half-Life from Model Lake : 1.185E+013  hours   (4.937E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.88e-005       17.3         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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