ChemSpider 2D Image | N-(4-Chlorophenyl)-2-ethyl-3-methyl-4-quinolinecarboxamide | C19H17ClN2O

N-(4-Chlorophenyl)-2-ethyl-3-methyl-4-quinolinecarboxamide

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID667962

More details:






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

4-Quinolinecarboxamide, N-(4-chlorophenyl)-2-ethyl-3-methyl- [ACD/Index Name]
N-(4-Chlorophényl)-2-éthyl-3-méthyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-2-ethyl-3-methyl-4-quinolinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-ethyl-3-methyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-Ethyl-3-methyl-quinoline-4-carboxylic acid (4-chloro-phenyl)-amide
337924-39-7 [RN]
MFCD02048255
N-(4-chlorophenyl)(2-ethyl-3-methyl(4-quinolyl))carboxamide
N-(4-Chlorophenyl)-2-ethyl-3-methylquinoline-4-carboxamide

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

BAS 01403394 [DBID]
ZINC00238365 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 427.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.6±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2320.48
ACD/KOC (pH 5.5): 8864.89
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2376.47
ACD/KOC (pH 7.4): 9078.80
Polar Surface Area: 42 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 256.7±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-008 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):  0.4027
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.5563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.2821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0695
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4706
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  3.86E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2435 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.521E+004
      Log Koc:  4.547 

 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 = 3.211 (BCF = 1627)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.643E+009  hours   (2.351E+008 days)
    Half-Life from Model Lake : 6.156E+010  hours   (2.565E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       5.35e-005       9.42         1000       
   Water     5.84            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.2            1.3e+004     0          
     Persistence Time: 3.6e+003 hr




                    

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