ChemSpider 2D Image | 9-(2-Fluorophenyl)-2-hexyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide | C18H20FN5O2

9-(2-Fluorophenyl)-2-hexyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide

  • Molecular FormulaC18H20FN5O2
  • Average mass357.382 Da
  • Monoisotopic mass357.160095 Da
  • ChemSpider ID5915987

More details:

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

7H-Purine-6-carboxamide, 9-(2-fluorophenyl)-2-hexyl-8,9-dihydro-8-oxo- [ACD/Index Name]
9-(2-Fluorophenyl)-2-hexyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide [ACD/IUPAC Name]
9-(2-Fluorophényl)-2-hexyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide [French] [ACD/IUPAC Name]
9-(2-Fluorphenyl)-2-hexyl-8-oxo-8,9-dihydro-7H-purin-6-carboxamid [German] [ACD/IUPAC Name]

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

ZINC05271113 [DBID]

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: 1.600
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 316.72
ACD/KOC (pH 5.5): 2121.18
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 328.61
ACD/KOC (pH 7.4): 2200.82
Polar Surface Area: 101 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 274.5±3.0 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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.61E-010 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):  0.6893
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.467E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -15.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1407
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1717  (months      )
   Biowin4 (Primary Survey Model) :   3.7515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5286
 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):  3.48E-008 Pa (2.61E-010 mm Hg)
  Log Koa (Koawin est  ): 20.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.2 
       Octanol/air (Koa) model:  7.43E+007 
   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 =  15.8185 E-12 cm3/molecule-sec
      Half-Life =     0.676 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.114 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    :  2621
      Log Koc:  3.418 

 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 = 2.824 (BCF = 667.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.605E+014  hours   (1.502E+013 days)
    Half-Life from Model Lake : 3.933E+015  hours   (1.639E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       7.64e-008       16.2         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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