ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide | C27H26N2O6

3,4,5-Trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide

  • Molecular FormulaC27H26N2O6
  • Average mass474.505 Da
  • Monoisotopic mass474.179077 Da
  • ChemSpider ID919713

More details:

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

3,4,5-Trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydro-3-chinolinyl)methyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(4-méthoxyphényl)-N-[(2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]benzamide [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]benzamide [ACD/IUPAC Name]
Benzamide, N-[(1,2-dihydro-2-oxo-3-quinolinyl)methyl]-3,4,5-trimethoxy-N-(4-methoxyphenyl)- [ACD/Index Name]
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]benzamide
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(2-oxo-1H-quinolin-3-yl)methyl]benzamide
496798-07-3 [RN]
Benzamide, N-[(2-hydroxy-3-quinolinyl)methyl]-3,4,5-trimethoxy-N-(4-methoxyphenyl)-
N-[(2-Hydroxyquinolin-3-yl)methyl]-3,4,5-trimethoxy-N-(4-methoxyphenyl)benzamide

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

BAS 05226636 [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: 719.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.2±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 131.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.49
    ACD/KOC (pH 5.5): 1330.83
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.47
    ACD/KOC (pH 7.4): 1330.62
    Polar Surface Area: 86 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 379.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-016  (Modified Grain method)
    Subcooled liquid VP: 8.12E-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):  2.113
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -15.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4696
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8096  (months      )
   Biowin4 (Primary Survey Model) :   3.8825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4741
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9077
 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):  1.08E-010 Pa (8.12E-013 mm Hg)
  Log Koa (Koawin est  ): 18.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+004 
       Octanol/air (Koa) model:  1.24E+006 
   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 = 175.3860 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 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    :  2.845E+005
      Log Koc:  5.454 

 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 = 1.728 (BCF = 53.45)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+014  hours   (7.769E+012 days)
    Half-Life from Model Lake : 2.034E+015  hours   (8.475E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       8.11e-005       0.848        1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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