ChemSpider 2D Image | N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]-4-nitrobenzamide | C25H21N3O6

N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]-4-nitrobenzamide

  • Molecular FormulaC25H21N3O6
  • Average mass459.451 Da
  • Monoisotopic mass459.143036 Da
  • ChemSpider ID4082835

More details:

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

Benzamide, N-[3-(3,4-dimethoxyphenyl)-1,4-dihydro-1-methyl-4-oxo-2-quinolinyl]-4-nitro- [ACD/Index Name]
N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-chinolinyl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[3-(3,4-Diméthoxyphényl)-1-méthyl-4-oxo-1,4-dihydro-2-quinoléinyl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
N-[3-(3,4-Dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydro-2-quinolinyl]-4-nitrobenzamide [ACD/IUPAC Name]
879446-17-0 [RN]
N-[3-(3,4-dimethoxyphenyl)-1-methyl-4-oxo(2-hydroquinolyl)](4-nitrophenyl)carboxamide
N-[3-(3,4-dimethoxyphenyl)-1-methyl-4-oxo-1,4-dihydroquinolin-2-yl]-4-nitrobenzamide
N-[3-(3,4-dimethoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-4-nitrobenzamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 365.6±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 123.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.76
    ACD/KOC (pH 5.5): 1710.66
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.76
    ACD/KOC (pH 7.4): 1710.65
    Polar Surface Area: 114 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 327.5±5.0 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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.1683
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.250E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -16.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.1806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3450
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 20.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  4.91E+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 =  51.2461 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 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    :  6332
      Log Koc:  3.802 

 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 = 1.613 (BCF = 41.05)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.149E+014  hours   (3.396E+013 days)
    Half-Life from Model Lake :  8.89E+015  hours   (3.704E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       3.22e-006       3.62         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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