ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-quinolinecarboxamide | C28H28N2O3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H28N2O3
  • Average mass440.534 Da
  • Monoisotopic mass440.209991 Da
  • ChemSpider ID1028410

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

4-Quinolinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(4-éthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Ethyl-phenyl)-quinoline-4-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
353475-38-4 [RN]
AC1LOJGG
AGN-PC-0K27F8
AKOS003271231
IHDKRNSKGWPFFA-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12164030 [DBID]
ZINC00997354 [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: 645.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 132.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8317.29
    ACD/KOC (pH 5.5): 22238.06
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8345.05
    ACD/KOC (pH 7.4): 22312.29
    Polar Surface Area: 60 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 380.4±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-015  (Modified Grain method)
    Subcooled liquid VP: 4.36E-012 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):  0.01285
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -14.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1211
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9055  (months      )
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0435
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9772
 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):  5.81E-010 Pa (4.36E-012 mm Hg)
  Log Koa (Koawin est  ): 20.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.16E+003 
       Octanol/air (Koa) model:  2.29E+008 
   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 =  72.4779 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 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    :  3.849E+006
      Log Koc:  6.585 

 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 = 3.920 (BCF = 8316)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.69E+013  hours   (1.954E+012 days)
    Half-Life from Model Lake : 5.117E+014  hours   (2.132E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       2.81e-005       3.54         1000       
   Water     2.4             1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  47.3            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

    Click to predict properties on the Chemicalize site


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