ChemSpider 2D Image | 6-Ethyl-8-(2-furylmethyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C22H21N5O3

6-Ethyl-8-(2-furylmethyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID1015727

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 6-ethyl-8-(2-furanylmethyl)-1,3-dimethyl-7-phenyl- [ACD/Index Name]
6-Ethyl-8-(2-furylmethyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
6-Ethyl-8-(2-furylmethyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
6-Éthyl-8-(2-furylméthyl)-1,3-diméthyl-7-phényl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
3-Ethyl-1-furan-2-ylmethyl-5,7-dimethyl-2-phenyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
442673-30-5 [RN]
6-ethyl-8-(2-furylmethyl)-1,3-dimethyl-7-phenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
6-ethyl-8-(furan-2-ylmethyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
8-ethyl-6-(furan-2-ylmethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

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

A2859/0120507 [DBID]
EU-0086672 [DBID]
ZINC00973939 [DBID]

    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: 1.703
    Molar Refractivity: 112.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 19.32
    ACD/KOC (pH 5.5): 114.28
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 378.56
    ACD/KOC (pH 7.4): 2239.81
    Polar Surface Area: 76 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 290.3±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-015  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.3326
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.4183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5295
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0770
 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):  1.33E-010 Pa (1E-012 mm Hg)
  Log Koa (Koawin est  ): 17.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  2.4E+005 
   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 = 110.3672 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.11E+004
      Log Koc:  4.045 

 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 = 2.861 (BCF = 725.5)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+012  hours   (4.706E+010 days)
    Half-Life from Model Lake : 1.232E+013  hours   (5.133E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0113          2.33         1000       
   Water     10.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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