ChemSpider 2D Image | 2-(4-Isobutylphenyl)-N-(4-methoxybenzyl)-4-quinolinecarboxamide | C28H28N2O2

2-(4-Isobutylphenyl)-N-(4-methoxybenzyl)-4-quinolinecarboxamide

  • Molecular FormulaC28H28N2O2
  • Average mass424.534 Da
  • Monoisotopic mass424.215088 Da
  • ChemSpider ID3409198

More details:

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

2-(4-Isobutylphenyl)-N-(4-methoxybenzyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isobutylphényl)-N-(4-méthoxybenzyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-(4-methoxybenzyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-(4-methoxybenzyl)quinoline-4-carboxamide
4-Quinolinecarboxamide, N-[(4-methoxyphenyl)methyl]-2-[4-(2-methylpropyl)phenyl]- [ACD/Index Name]
2-(4-Isobutyl-phenyl)-quinoline-4-carboxylic acid 4-methoxy-benzylamide
445031-35-6 [RN]
AC1N5PFV
AGN-PC-0L72JD
AKOS003283758
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41021192 [DBID]
ZINC02768053 [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: 630.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.0±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 130.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.64
    ACD/LogD (pH 5.5): 6.12
    ACD/BCF (pH 5.5): 26502.07
    ACD/KOC (pH 5.5): 50974.13
    ACD/LogD (pH 7.4): 6.13
    ACD/BCF (pH 7.4): 26590.94
    ACD/KOC (pH 7.4): 51145.05
    Polar Surface Area: 51 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 373.3±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-011 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):  0.003023
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.860E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -13.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9422
   Biowin2 (Non-Linear Model)     :   0.9239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0738  (months      )
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2830
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3281
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 20.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  7.23E+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 =  52.3646 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 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    :  8.188E+006
      Log Koc:  6.913 

 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 = 4.577 (BCF = 3.777e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.052E+012  hours   (8.548E+010 days)
    Half-Life from Model Lake : 2.238E+013  hours   (9.326E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.000162        4.9          1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

    Click to predict properties on the Chemicalize site


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