ChemSpider 2D Image | {5-[2-(3,4-Dimethoxyphenyl)-4-quinolinyl]-1,3,4-oxadiazol-2-yl}methyl isonicotinate | C26H20N4O5

{5-[2-(3,4-Dimethoxyphenyl)-4-quinolinyl]-1,3,4-oxadiazol-2-yl}methyl isonicotinate

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID1907989

More details:

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

{5-[2-(3,4-Dimethoxyphenyl)-4-chinolinyl]-1,3,4-oxadiazol-2-yl}methyl-isonicotinat [German] [ACD/IUPAC Name]
{5-[2-(3,4-Dimethoxyphenyl)-4-quinolinyl]-1,3,4-oxadiazol-2-yl}methyl isonicotinate [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, [5-[2-(3,4-dimethoxyphenyl)-4-quinolinyl]-1,3,4-oxadiazol-2-yl]methyl ester [ACD/Index Name]
Isonicotinate de {5-[2-(3,4-diméthoxyphényl)-4-quinoléinyl]-1,3,4-oxadiazol-2-yl}méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 701.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.0±35.7 °C
Index of Refraction: 1.635
Molar Refractivity: 127.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.11
ACD/KOC (pH 5.5): 1527.40
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.44
ACD/KOC (pH 7.4): 1529.95
Polar Surface Area: 109 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 356.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-015  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  6.716
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -18.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9737  (months      )
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6934
 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):  2.2E-010 Pa (1.65E-012 mm Hg)
  Log Koa (Koawin est  ): 21.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  4.75E+008 
   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 =  53.9844 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.378 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    :  1.533E+006
      Log Koc:  6.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.310 (BCF = 20.41)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.465E+017  hours   (1.027E+016 days)
    Half-Life from Model Lake :  2.69E+018  hours   (1.121E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       3.24e-008       4.75         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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