ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-(3-methoxypropyl)-6,8-dimethyl-4-quinolinecarboxamide | C22H23ClN2O2

2-(4-Chlorophenyl)-N-(3-methoxypropyl)-6,8-dimethyl-4-quinolinecarboxamide

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID1377822

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

2-(4-Chlorophényl)-N-(3-méthoxypropyl)-6,8-diméthyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-N-(3-methoxypropyl)-6,8-dimethyl-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-(3-methoxypropyl)-6,8-dimethyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-chlorophenyl)-N-(3-methoxypropyl)-6,8-dimethyl- [ACD/Index Name]
2-(4-Chloro-phenyl)-6,8-dimethyl-quinoline-4-carboxylic acid (3-methoxy-propyl)-amide
2-(4-chlorophenyl)-N-(3-methoxypropyl)-6,8-dimethylquinoline-4-carboxamide
669750-56-5 [RN]
AC1LWW91
AGN-PC-0K8QUG
AKOS003316158
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42212055 [DBID]
ZINC02079775 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 577.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.9±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2492.42
    ACD/KOC (pH 5.5): 9363.93
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2521.27
    ACD/KOC (pH 7.4): 9472.33
    Polar Surface Area: 51 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 322.8±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.64E-010 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):  0.1815
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3550
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9338  (months      )
   Biowin4 (Primary Survey Model) :   3.1886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8045
 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):  6.19E-008 Pa (4.64E-010 mm Hg)
  Log Koa (Koawin est  ): 18.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.5 
       Octanol/air (Koa) model:  7.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9851 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.752E+004
      Log Koc:  4.942 

 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 = 3.207 (BCF = 1609)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+012  hours   (5.376E+010 days)
    Half-Life from Model Lake : 1.407E+013  hours   (5.864E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       1.06e-005       5.84         1000       
   Water     5.88            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

    Click to predict properties on the Chemicalize site


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