ChemSpider 2D Image | 2-(4-Isobutylphenyl)-N-(1-phenylpropyl)-4-quinolinecarboxamide | C29H30N2O

2-(4-Isobutylphenyl)-N-(1-phenylpropyl)-4-quinolinecarboxamide

  • Molecular FormulaC29H30N2O
  • Average mass422.561 Da
  • Monoisotopic mass422.235809 Da
  • ChemSpider ID3426591

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

2-(4-Isobutylphenyl)-N-(1-phenylpropyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Isobutylphényl)-N-(1-phénylpropyl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-(1-phenylpropyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-N-(1-phenylpropyl)quinoline-4-carboxamide
4-Quinolinecarboxamide, 2-[4-(2-methylpropyl)phenyl]-N-(1-phenylpropyl)- [ACD/Index Name]
{2-[4-(2-methylpropyl)phenyl](4-quinolyl)}-N-(phenylpropyl)carboxamide
2-(4-Isobutyl-phenyl)-quinoline-4-carboxylic acid (1-phenyl-propyl)-amide
2-[4-(2-methylpropyl)phenyl]-N-(1-phenylpropyl)quinoline-4-carboxamide
2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
445233-99-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41024287 [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: 610.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.2±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 132.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.61
    ACD/LogD (pH 5.5): 6.73
    ACD/BCF (pH 5.5): 76443.13
    ACD/KOC (pH 5.5): 108646.20
    ACD/LogD (pH 7.4): 6.73
    ACD/BCF (pH 7.4): 77093.07
    ACD/KOC (pH 7.4): 109569.95
    Polar Surface Area: 42 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 383.1±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-014  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.0006107
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -12.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9393
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1583  (months      )
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3688
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3169
 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):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 19.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  1.64E+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 =  37.2324 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 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    :  3.675E+007
      Log Koc:  7.565 

 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 = 3.877 (BCF = 7529)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.877E+010  hours   (2.866E+009 days)
    Half-Life from Model Lake : 7.503E+011  hours   (3.126E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00277         6.9          1000       
   Water     1.19            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 6.13e+003 hr

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