ChemSpider 2D Image | 2-(4-Isobutylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-quinolinecarboxamide | C29H30N2O2

2-(4-Isobutylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC29H30N2O2
  • Average mass438.561 Da
  • Monoisotopic mass438.230713 Da
  • ChemSpider ID3409194

More details:

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

2-(4-Isobutylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isobutylphényl)-N-[2-(4-méthoxyphényl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-[2-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
4-Quinolinecarboxamide, N-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]- [ACD/Index Name]
2-(4-Isobutyl-phenyl)-quinoline-4-carboxylic acid [2-(4-methoxy-phenyl)-ethyl]-amide
445031-94-7 [RN]
AC1N5PFN
AGN-PC-0L72JB
AKOS003284089
More...

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

AK-968/41021276 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 640.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 341.0±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 135.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.57
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 28462.54
    ACD/KOC (pH 5.5): 53646.14
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 28557.27
    ACD/KOC (pH 7.4): 53824.67
    Polar Surface Area: 51 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 389.8±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-014  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  0.0009398
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -13.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9902
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9679  (months      )
   Biowin4 (Primary Survey Model) :   3.3605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2753
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4165
 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):  9.13E-010 Pa (6.85E-012 mm Hg)
  Log Koa (Koawin est  ): 20.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  1.68E+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 =  54.3942 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.360 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    :  1.51E+007
      Log Koc:  7.179 

 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 = 4.338 (BCF = 2.178e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+012  hours   (6.541E+010 days)
    Half-Life from Model Lake : 1.713E+013  hours   (7.136E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000437        4.72         1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement