ChemSpider 2D Image | MFCD02187842 | C24H27NO2

MFCD02187842

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1476450

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

355421-05-5 [RN]
4-Quinolinecarboxylic acid, 6-methyl-2-(4-methylphenyl)-, hexyl ester [ACD/Index Name]
6-Méthyl-2-(4-méthylphényl)-4-quinoléinecarboxylate d'hexyle [French] [ACD/IUPAC Name]
Hexyl 6-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
hexyl 6-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
Hexyl 6-methyl-2-(p-tolyl)quinoline-4-carboxylate
Hexyl-6-methyl-2-(4-methylphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD02187842
34710-03-7 [RN]
6-Methyl-2-p-tolyl-quinoline-4-carboxylic acid hexyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02302898 [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: 510.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.3±26.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.69
    ACD/LogD (pH 5.5): 7.27
    ACD/BCF (pH 5.5): 197529.47
    ACD/KOC (pH 5.5): 214809.11
    ACD/LogD (pH 7.4): 7.27
    ACD/BCF (pH 7.4): 197745.59
    ACD/KOC (pH 7.4): 215044.16
    Polar Surface Area: 39 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 335.0±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  0.003127
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   2.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.199E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9674
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3766
   Biowin6 (MITI Non-Linear Model):   0.1517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7664
 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):  5.95E-006 Pa (4.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  68.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0664 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.859E+006
      Log Koc:  6.269 

 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 = 4.410 (BCF = 2.571e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.348E+005  hours   (1.812E+004 days)
    Half-Life from Model Lake : 4.744E+006  hours   (1.977E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0767          14.2         1000       
   Water     1.83            900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

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