ChemSpider 2D Image | 2-Hydroxy-N-(4-methyl-2-pyridinyl)-4-oxo-1-pentyl-1,4-dihydro-3-quinolinecarboxamide | C21H23N3O3

2-Hydroxy-N-(4-methyl-2-pyridinyl)-4-oxo-1-pentyl-1,4-dihydro-3-quinolinecarboxamide

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID1307612

More details:

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

2-Hydroxy-N-(4-methyl-2-pyridinyl)-4-oxo-1-pentyl-1,4-dihydro-3-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(4-méthyl-2-pyridinyl)-4-oxo-1-pentyl-1,4-dihydro-3-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-Hydroxy-N-(4-methyl-2-pyridinyl)-4-oxo-1-pentyl-1,4-dihydro-3-quinolinecarboxamide [ACD/IUPAC Name]
3-Quinolinecarboxamide, 1,4-dihydro-2-hydroxy-N-(4-methyl-2-pyridinyl)-4-oxo-1-pentyl- [ACD/Index Name]
2-hydroxy-N-(4-methylpyridin-2-yl)-4-oxo-1-pentyl-1,4-dihydroquinoline-3-carboxamide

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

BAS 00287687 [DBID]
ZINC01898784 [DBID]
ZINC02275212 [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: 551.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 287.0±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 31.30
    ACD/KOC (pH 5.5): 274.81
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.00
    Polar Surface Area: 83 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 285.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.52E-013 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):  9.942
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.632 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.695E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -17.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7526
   Biowin2 (Non-Linear Model)     :   0.4342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2294  (months      )
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2092
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7578
 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):  3.36E-011 Pa (2.52E-013 mm Hg)
  Log Koa (Koawin est  ): 20.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+004 
       Octanol/air (Koa) model:  1.11E+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 =  70.6530 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.817 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    :  585.7
      Log Koc:  2.768 

 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 = 0.895 (BCF = 7.857)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+016  hours   (5.964E+014 days)
    Half-Life from Model Lake : 1.561E+017  hours   (6.506E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       2.39e-006       2.84         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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