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Search term: MF = 'C_{25}H_{21}ClN_{2}O_{2}'
ChemSpider 2D Image | 2-Chloro-N-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(4-methylphenyl)benzamide | C25H21ClN2O2

2-Chloro-N-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(4-methylphenyl)benzamide

  • Molecular FormulaC25H21ClN2O2
  • Average mass416.899 Da
  • Monoisotopic mass416.129150 Da
  • ChemSpider ID877847

More details:

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

2-Chlor-N-[(7-methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-N-(4-methylphenyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(7-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-N-(4-méthylphényl)benzamide [French] [ACD/IUPAC Name]
2-Chloro-N-[(7-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-N-(4-methylphenyl)benzamide [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[(1,2-dihydro-7-methyl-2-oxo-3-quinolinyl)methyl]-N-(4-methylphenyl)- [ACD/Index Name]
2-Chloro-N-(7-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-p-tolyl-benzamide
2-chloro-N-[(2-hydroxy-7-methyl-3-quinolinyl)methyl]-N-(4-methylphenyl)benzamide
2-chloro-N-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-N-(4-methylphenyl)benzamide
2-chloro-N-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(4-methylphenyl)benzamide
2-chloro-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(4-methylphenyl)benzamide
665013-98-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41523146 [DBID]
ZINC03849760 [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: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2264.24
    ACD/KOC (pH 5.5): 8771.01
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2263.99
    ACD/KOC (pH 7.4): 8770.04
    Polar Surface Area: 49 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 327.4±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.07151
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.8334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8131  (months      )
   Biowin4 (Primary Survey Model) :   3.3547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0398
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5427
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  2.38E+003 
   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 = 155.6861 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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    :  2.386E+005
      Log Koc:  5.378 

 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 = 3.381 (BCF = 2406)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+009  hours   (9.883E+007 days)
    Half-Life from Model Lake : 2.588E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0143          0.907        1000       
   Water     6.53            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  37.7            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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