ChemSpider 2D Image | Octyl 2-(4-methoxyphenyl)-8-methyl-4-quinolinecarboxylate | C26H31NO3

Octyl 2-(4-methoxyphenyl)-8-methyl-4-quinolinecarboxylate

  • Molecular FormulaC26H31NO3
  • Average mass405.529 Da
  • Monoisotopic mass405.230408 Da
  • ChemSpider ID1467860

More details:

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

2-(4-Méthoxyphényl)-8-méthyl-4-quinoléinecarboxylate d'octyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-methoxyphenyl)-8-methyl-, octyl ester [ACD/Index Name]
Octyl 2-(4-methoxyphenyl)-8-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
octyl 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
Octyl-2-(4-methoxyphenyl)-8-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(4-Methoxy-phenyl)-8-methyl-quinoline-4-carboxylic acid octyl ester
355421-27-1 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 549.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 286.1±30.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 122.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 8.10
    ACD/LogD (pH 5.5): 8.05
    ACD/BCF (pH 5.5): 769612.19
    ACD/KOC (pH 5.5): 567993.69
    ACD/LogD (pH 7.4): 8.05
    ACD/BCF (pH 7.4): 773434.31
    ACD/KOC (pH 7.4): 570814.50
    Polar Surface Area: 48 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 375.8±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-011  (Modified Grain method)
    Subcooled liquid VP: 5.68E-009 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):  0.000608
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   3.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.572E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7693  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.2499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2442
 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):  7.57E-007 Pa (5.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96 
       Octanol/air (Koa) model:  2.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7962 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.837E+006
      Log Koc:  6.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.427E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.539  years  
  Kb Half-Life at pH 7:      15.388  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.8)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.039E+005  hours   (1.266E+004 days)
    Half-Life from Model Lake : 3.315E+006  hours   (1.381E+005 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       0.0763          7.83         1000       
   Water     1.84            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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