ChemSpider 2D Image | 3-Isobutyl-1,6,7-trimethyl-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C22H27N5O2

3-Isobutyl-1,6,7-trimethyl-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC22H27N5O2
  • Average mass393.482 Da
  • Monoisotopic mass393.216461 Da
  • ChemSpider ID4072947

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,6,7-trimethyl-3-(2-methylpropyl)-8-(2-phenylethyl)- [ACD/Index Name]
3-Isobutyl-1,6,7-trimethyl-8-(2-phenylethyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-Isobutyl-1,6,7-trimethyl-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-Isobutyl-1,6,7-triméthyl-8-(2-phényléthyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1,6,7-trimethyl-3-(2-methylpropyl)-8-(2-phenylethyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
1,6,7-trimethyl-3-(2-methylpropyl)-8-(2-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
4,7,8-trimethyl-2-(2-methylpropyl)-6-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
896840-16-7 [RN]
AC1NKJJD
AKOS001412196
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 21.59
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 45.42
    ACD/KOC (pH 7.4): 203.60
    Polar Surface Area: 63 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 310.6±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  0.07741
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -11.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8528
   Biowin2 (Non-Linear Model)     :   0.7243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.0808  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3378
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6408
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  4.72E+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 =  20.0238 E-12 cm3/molecule-sec
      Half-Life =     0.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.410 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    :  4618
      Log Koc:  3.664 

 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 = 3.487 (BCF = 3069)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+010  hours   (1.381E+009 days)
    Half-Life from Model Lake : 3.615E+011  hours   (1.506E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0159          12.8         1000       
   Water     4.43            1.44e+003    1000       
   Soil      61.7            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.01e+003 hr

    Click to predict properties on the Chemicalize site


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