ChemSpider 2D Image | MFCD02105402 | C24H27NO3

MFCD02105402

  • Molecular FormulaC24H27NO3
  • Average mass377.476 Da
  • Monoisotopic mass377.199097 Da
  • ChemSpider ID1478783

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

2-(4-Méthoxyphényl)-6-méthyl-4-quinoléinecarboxylate d'hexyle [French] [ACD/IUPAC Name]
355419-78-2 [RN]
4-Quinolinecarboxylic acid, 2-(4-methoxyphenyl)-6-methyl-, hexyl ester [ACD/Index Name]
Hexyl 2-(4-methoxyphenyl)-6-methyl-4-quinolinecarboxylate [ACD/IUPAC Name]
hexyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
Hexyl-2-(4-methoxyphenyl)-6-methyl-4-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD02105402
2-(4-Methoxy-phenyl)-6-methyl-quinoline-4-carboxylic acid hexyl ester
AC1LYJ10
AGN-PC-0KACZ9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02308180 [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: 528.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 6.89
    ACD/BCF (pH 5.5): 102345.09
    ACD/KOC (pH 5.5): 134147.48
    ACD/LogD (pH 7.4): 6.90
    ACD/BCF (pH 7.4): 102510.96
    ACD/KOC (pH 7.4): 134364.92
    Polar Surface Area: 48 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 342.8±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-008 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):  0.006249
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-011  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -8.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0370
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.2408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2962
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9701 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.169E+005
      Log Koc:  5.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.556 (BCF = 3.594e+004)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.864E+005  hours   (2.443E+004 days)
    Half-Life from Model Lake : 6.397E+006  hours   (2.665E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0705          8.57         1000       
   Water     2.1             900          1000       
   Soil      34.5            1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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