ChemSpider 2D Image | 2-(4-Ethoxyphenyl)-N-heptyl-6-methyl-4-quinolinecarboxamide | C26H32N2O2

2-(4-Ethoxyphenyl)-N-heptyl-6-methyl-4-quinolinecarboxamide

  • Molecular FormulaC26H32N2O2
  • Average mass404.544 Da
  • Monoisotopic mass404.246368 Da
  • ChemSpider ID3497156

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

2-(4-Ethoxyphenyl)-N-heptyl-6-methyl-4-chinolincarboxamid [German] [ACD/IUPAC Name]
2-(4-Éthoxyphényl)-N-heptyl-6-méthyl-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
2-(4-Ethoxyphenyl)-N-heptyl-6-methyl-4-quinolinecarboxamide [ACD/IUPAC Name]
4-Quinolinecarboxamide, 2-(4-ethoxyphenyl)-N-heptyl-6-methyl- [ACD/Index Name]
[2-(4-ethoxyphenyl)-6-methyl(4-quinolyl)]-N-heptylcarboxamide
2-(4-Ethoxy-phenyl)-6-methyl-quinoline-4-carboxylic acid heptylamide
2-(4-ethoxyphenyl)-N-heptyl-6-methylquinoline-4-carboxamide
522596-80-1 [RN]
AC1N8774
AGN-PC-0L8MXV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923542 [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: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 6.83
    ACD/BCF (pH 5.5): 91145.13
    ACD/KOC (pH 5.5): 123252.57
    ACD/LogD (pH 7.4): 6.83
    ACD/BCF (pH 7.4): 91848.15
    ACD/KOC (pH 7.4): 124203.23
    Polar Surface Area: 51 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 378.2±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  0.002104
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2844
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9839
 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):  1.18E-008 Pa (8.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  4.02E+006 
   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 =  53.1804 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 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    :  2.683E+006
      Log Koc:  6.429 

 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 = 4.559 (BCF = 3.619e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.211E+010  hours   (2.171E+009 days)
    Half-Life from Model Lake : 5.684E+011  hours   (2.369E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00132         4.83         1000       
   Water     1.72            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 4.01e+003 hr

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