ChemSpider 2D Image | 2,4-Dichloro-N-[1-methyl-3-(4-methylphenyl)-4-oxo-1,4-dihydro-2-quinolinyl]benzamide | C24H18Cl2N2O2

2,4-Dichloro-N-[1-methyl-3-(4-methylphenyl)-4-oxo-1,4-dihydro-2-quinolinyl]benzamide

  • Molecular FormulaC24H18Cl2N2O2
  • Average mass437.318 Da
  • Monoisotopic mass436.074524 Da
  • ChemSpider ID4156028

More details:

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

2,4-Dichlor-N-[1-methyl-3-(4-methylphenyl)-4-oxo-1,4-dihydro-2-chinolinyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[1-méthyl-3-(4-méthylphényl)-4-oxo-1,4-dihydro-2-quinoléinyl]benzamide [French] [ACD/IUPAC Name]
2,4-Dichloro-N-[1-methyl-3-(4-methylphenyl)-4-oxo-1,4-dihydro-2-quinolinyl]benzamide [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[1,4-dihydro-1-methyl-3-(4-methylphenyl)-4-oxo-2-quinolinyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-[1-methyl-3-(4-methylphenyl)-4-oxo(2-hydroquinolyl)]carboxamide
2,4-Dichloro-N-(1-methyl-4-oxo-3-p-tolyl-1,4-dihydro-quinolin-2-yl)-benzamide
2,4-dichloro-N-[1-methyl-3-(4-methylphenyl)-4-oxo-1,4-dihydroquinolin-2-yl]benzamide
2,4-dichloro-N-[1-methyl-3-(4-methylphenyl)-4-oxoquinolin-2-yl]benzamide
883964-31-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 632.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.3±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2342.39
    ACD/KOC (pH 5.5): 8986.65
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2342.39
    ACD/KOC (pH 7.4): 8986.64
    Polar Surface Area: 49 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 310.5±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-011 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):  0.005354
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06037 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 :   6.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2409
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7128  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2848
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5042
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 18.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  2.62E+005 
   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 =  37.7448 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.401 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    :  3.061E+004
      Log Koc:  4.486 

 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 = 3.441 (BCF = 2760)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+010  hours   (7.547E+008 days)
    Half-Life from Model Lake : 1.976E+011  hours   (8.233E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.00228         4.48         1000       
   Water     0.849           4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  44.9            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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