ChemSpider 2D Image | 2-Benzyl-5-{4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl}-3-methyl-4(3H)-pyrimidinone | C29H24FN3O4

2-Benzyl-5-{4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl}-3-methyl-4(3H)-pyrimidinone

  • Molecular FormulaC29H24FN3O4
  • Average mass497.517 Da
  • Monoisotopic mass497.175079 Da
  • ChemSpider ID10031903

More details:






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

2-Benzyl-5-{4-[(6,7-dimethoxy-4-chinolinyl)oxy]-3-fluorphenyl}-3-methyl-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Benzyl-5-{4-[(6,7-diméthoxy-4-quinoléinyl)oxy]-3-fluorophényl}-3-méthyl-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Benzyl-5-{4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl}-3-methyl-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3-methylpyrimidin-4(3H)-one
4(3H)-Pyrimidinone, 5-[4-[(6,7-dimethoxy-4-quinolinyl)oxy]-3-fluorophenyl]-3-methyl-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-5-(4-(6,7-dimethoxyquinolin-4-yl-oxy)-3-fluorophenyl)-3-methylpyrimidin-4(3H)-one
MT3
pyrimidone, 7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 640.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.0±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 137.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 545.64
ACD/KOC (pH 5.5): 2677.84
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 975.01
ACD/KOC (pH 7.4): 4785.02
Polar Surface Area: 73 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 393.5±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.01854
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -17.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4893
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0120
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5588
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 22.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  2.07E+010 
   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 = 178.9937 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6.865E+007
      Log Koc:  7.837 

 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 = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+016  hours   (7.642E+014 days)
    Half-Life from Model Lake : 2.001E+017  hours   (8.337E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       7.46e-008       1.29         1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.6            8.64e+003    1000       
   Sediment  24.2            3.89e+004    0          
     Persistence Time: 1.07e+004 hr




                    

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