ChemSpider 2D Image | 7-(4-Fluorophenyl)-1,3-dimethyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C18H18FN5O2

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

  • Molecular FormulaC18H18FN5O2
  • Average mass355.366 Da
  • Monoisotopic mass355.144440 Da
  • ChemSpider ID1057553

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 7-(4-fluorophenyl)-1,3-dimethyl-8-propyl- [ACD/Index Name]
7-(4-Fluorophenyl)-1,3-dimethyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
7-(4-Fluorophényl)-1,3-diméthyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
7-(4-Fluorphenyl)-1,3-dimethyl-8-propyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
2-(4-Fluoro-phenyl)-5,7-dimethyl-1-propyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
384367-60-6 [RN]
7-(4-fluorophenyl)-1,3-dimethyl-8-propyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
7-(4-fluorophenyl)-1,3-dimethyl-8-propyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
7-(4-fluorophenyl)-2,4-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione

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

A2814/0118988 [DBID]
ZINC01070895 [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: 1.683
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 12.80
    ACD/KOC (pH 5.5): 112.30
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 114.31
    ACD/KOC (pH 7.4): 1002.82
    Polar Surface Area: 63 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 251.0±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-013  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  4.108
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0091  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1836
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1722
 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):  7.65E-009 Pa (5.74E-011 mm Hg)
  Log Koa (Koawin est  ): 15.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  392 
       Octanol/air (Koa) model:  1.63E+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 =   7.3405 E-12 cm3/molecule-sec
      Half-Life =     1.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.485 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    :  860.1
      Log Koc:  2.935 

 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 = 2.142 (BCF = 138.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.089E+010  hours   (2.537E+009 days)
    Half-Life from Model Lake : 6.643E+011  hours   (2.768E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.00237         35           1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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