ChemSpider 2D Image | N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-pyridinecarboxamide | C21H23N3O3

N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-pyridinecarboxamide

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID578612

More details:

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

2-Pyridinecarboxamide, N-butyl-N-[(1,2-dihydro-6-methoxy-2-oxo-3-quinolinyl)methyl]- [ACD/Index Name]
N-Butyl-N-[(6-methoxy-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-Butyl-N-[(6-méthoxy-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-Butyl-N-[(6-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-2-pyridinecarboxamide [ACD/IUPAC Name]
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-pyridinecarboxamide
676155-61-6 [RN]
N-butyl-N-[(2-keto-6-methoxy-1H-quinolin-3-yl)methyl]picolinamide
N-butyl-N-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]pyridine-2-carboxamide
N-butyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyridine-2-carboxamide
Pyridine-2-carboxylic acid butyl-(6-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amide

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

MLS000041445 [DBID]
SMR000046099 [DBID]
ZINC01859830 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 616.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.5±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.59
    ACD/KOC (pH 5.5): 383.62
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.60
    ACD/KOC (pH 7.4): 383.68
    Polar Surface Area: 72 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 307.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  21.47
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3022
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5950
 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):  5.57E-008 Pa (4.18E-010 mm Hg)
  Log Koa (Koawin est  ): 17.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.8 
       Octanol/air (Koa) model:  8.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5419 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  8291
      Log Koc:  3.919 

 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 = 1.434 (BCF = 27.15)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+013  hours   (1.082E+012 days)
    Half-Life from Model Lake : 2.833E+014  hours   (1.18E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.19e-006       1.17         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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