ChemSpider 2D Image | 1,6,7-Trimethyl-8-(1-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C18H19N5O2

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

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID4070092

More details:

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

1,6,7-Trimethyl-8-(1-phenylethyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
1,6,7-Trimethyl-8-(1-phenylethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
1,6,7-Triméthyl-8-(1-phényléthyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1H-imidazo[2,1-f]purin-2(8H)-one, 4-hydroxy-1,6,7-trimethyl-8-(1-phenylethyl)-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,6,7-trimethyl-8-(1-phenylethyl)- [ACD/Index Name]
1,6,7-trimethyl-8-(phenylethyl)-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4- dione
2,3,7-Trimethyl-1-(1-phenyl-ethyl)-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
4,7,8-trimethyl-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione
4-hydroxy-1,6,7-trimethyl-8-(1-phenylethyl)-1H-imidazo[2,1-f]purin-2(8H)-one
879465-77-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 94.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.55
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 12.80
    ACD/KOC (pH 7.4): 123.35
    Polar Surface Area: 72 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 241.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-015  (Modified Grain method)
    Subcooled liquid VP: 3.58E-012 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):  4.665
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.791E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -12.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.7659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1735
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2925
 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):  4.77E-010 Pa (3.58E-012 mm Hg)
  Log Koa (Koawin est  ): 16.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+003 
       Octanol/air (Koa) model:  4.95E+003 
   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 =  12.1834 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.535 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    :  604.9
      Log Koc:  2.782 

 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 = 2.190 (BCF = 154.8)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+011  hours   (6.56E+009 days)
    Half-Life from Model Lake : 1.718E+012  hours   (7.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0234          21.1         1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.5             8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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