ChemSpider 2D Image | 7-(2-Fluorobenzyl)-8-(2-fluorophenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C20H16F2N4O3

7-(2-Fluorobenzyl)-8-(2-fluorophenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H16F2N4O3
  • Average mass398.363 Da
  • Monoisotopic mass398.119049 Da
  • ChemSpider ID1239247

More details:

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

1H-Purine-2,6-dione, 8-(2-fluorophenoxy)-7-[(2-fluorophenyl)methyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(2-Fluorbenzyl)-8-(2-fluorphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Fluorobenzyl)-8-(2-fluorophenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Fluorobenzyl)-8-(2-fluorophénoxy)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
695220-70-3 [RN]
7-(2-Fluoro-benzyl)-8-(2-fluoro-phenoxy)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
7-[(2-fluorophenyl)methyl]-8-(2-fluorophenoxy)-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
8-(2-fluorophenoxy)-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

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

A3553/0150670 [DBID]
ZINC01424520 [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: 578.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 303.4±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 551.51
    ACD/KOC (pH 5.5): 3191.58
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 551.51
    ACD/KOC (pH 7.4): 3191.58
    Polar Surface Area: 68 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 282.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.19E-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):  3.332
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.077E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -11.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9302
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4468  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2322
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0842
 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):  6.92E-009 Pa (5.19E-011 mm Hg)
  Log Koa (Koawin est  ): 14.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  211 
   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 =  44.4673 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 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    :  1770
      Log Koc:  3.248 

 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 = 1.981 (BCF = 95.7)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+010  hours   (5.662E+008 days)
    Half-Life from Model Lake : 1.482E+011  hours   (6.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00432         5.77         1000       
   Water     5.05            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.519           3.89e+004    0          
     Persistence Time: 7.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement