ChemSpider 2D Image | 2-(3-Ethoxyphenyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-quinolinecarboxamide | C30H32N2O2

2-(3-Ethoxyphenyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-quinolinecarboxamide

  • Molecular FormulaC30H32N2O2
  • Average mass452.587 Da
  • Monoisotopic mass452.246368 Da
  • ChemSpider ID2850487

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

2-(3-Ethoxyphenyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Éthoxyphényl)-N-{1-[4-(2-méthyl-2-propanyl)phényl]éthyl}-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(3-Ethoxyphenyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, N-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]-2-(3-ethoxyphenyl)- [ACD/Index Name]
2-(3-Ethoxy-phenyl)-quinoline-4-carboxylic acid [1-(4-tert-butyl-phenyl)-ethyl]-amide
438216-65-0 [RN]
MFCD03074269
N-[1-(4-tert-butylphenyl)ethyl]-2-(3-ethoxyphenyl)-4-quinolinecarboxamide
N-[1-(4-tert-butylphenyl)ethyl]-2-(3-ethoxyphenyl)quinoline-4-carboxamide
N-{[4-(tert-butyl)phenyl]ethyl}[2-(3-ethoxyphenyl)(4-quinolyl)]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41169935 [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: 631.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.7±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 139.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.19
    ACD/LogD (pH 5.5): 6.69
    ACD/BCF (pH 5.5): 71754.36
    ACD/KOC (pH 5.5): 103899.51
    ACD/LogD (pH 7.4): 6.70
    ACD/BCF (pH 7.4): 72205.16
    ACD/KOC (pH 7.4): 104552.24
    Polar Surface Area: 51 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 407.6±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.35  (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: 6.84E-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):  0.0003631
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.821E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.4497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8745  (months      )
   Biowin4 (Primary Survey Model) :   3.3239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4674
 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):  9.12E-010 Pa (6.84E-012 mm Hg)
  Log Koa (Koawin est  ): 21.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+003 
       Octanol/air (Koa) model:  3.03E+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 =  71.2143 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.802 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    :  1.997E+007
      Log Koc:  7.300 

 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 = 3.817 (BCF = 6568)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+012  hours   (4.99E+010 days)
    Half-Life from Model Lake : 1.307E+013  hours   (5.444E+011 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       0.000574        3.6          1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.19e+003 hr

    Click to predict properties on the Chemicalize site


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