ChemSpider 2D Image | 2-(4-Butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]-4-quinolinecarboxamide | C30H32N2O2

2-(4-Butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]-4-quinolinecarboxamide

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID3643161

More details:

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

2-(4-Butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Butoxyphényl)-N-[1-(3,4-diméthylphényl)éthyl]-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]- [ACD/Index Name]
2-(4-butoxyphenyl)-N-[1-(3,4-dimethylphenyl)ethyl]quinoline-4-carboxamide
2-(4-Butoxy-phenyl)-quinoline-4-carboxylic acid [1-(3,4-dimethyl-phenyl)-ethyl]-amide
445032-23-5 [RN]
AC1NBIKB
AGN-PC-05W9DO
AKOS003283194
More...

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

AK-968/41021335 [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: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 139.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.54
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 66939.67
    ACD/KOC (pH 5.5): 98876.99
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 67320.59
    ACD/KOC (pH 7.4): 99439.64
    Polar Surface Area: 51 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 406.4±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-015  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  0.0002613
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -13.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0919
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.6093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0084
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8083
 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):  4.51E-010 Pa (3.38E-012 mm Hg)
  Log Koa (Koawin est  ): 21.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E+003 
       Octanol/air (Koa) model:  5.41E+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 =  64.4150 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.993 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    :  2.549E+007
      Log Koc:  7.406 

 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 = 3.588 (BCF = 3875)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+012  hours   (6.021E+010 days)
    Half-Life from Model Lake : 1.576E+013  hours   (6.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.000981        3.98         1000       
   Water     1.17            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 6.18e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement