ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-methylphenyl)-4-quinolinecarboxamide | C27H26N2O3

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

  • Molecular FormulaC27H26N2O3
  • Average mass426.507 Da
  • Monoisotopic mass426.194336 Da
  • ChemSpider ID1027047

More details:

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

4-Quinolinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-methylphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-(2-méthylphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(2-methylphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-o-Tolyl-quinoline-4-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
419560-22-8 [RN]
AC1LOG2Z
AGN-PC-0K26LI
AKOS003250422
MCULE-7820371569
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11845358 [DBID]
ZINC00995087 [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: 627.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.3±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 127.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2666.59
    ACD/KOC (pH 5.5): 9843.41
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2682.64
    ACD/KOC (pH 7.4): 9902.63
    Polar Surface Area: 60 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 363.9±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-014  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  0.04134
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -15.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1278
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9365  (months      )
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0950
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1476
 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):  1.18E-009 Pa (8.82E-012 mm Hg)
  Log Koa (Koawin est  ): 20.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+003 
       Octanol/air (Koa) model:  9.86E+007 
   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 =  71.5381 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.794 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    :  2.033E+006
      Log Koc:  6.308 

 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 = 3.542 (BCF = 3482)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.138E+013  hours   (2.557E+012 days)
    Half-Life from Model Lake : 6.696E+014  hours   (2.79E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       1.22e-005       3.59         1000       
   Water     4.01            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 4.31e+003 hr

    Click to predict properties on the Chemicalize site


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