ChemSpider 2D Image | 8-Methyl-2-(3-propoxyphenyl)-4-quinolinecarboxylic acid | C20H19NO3

8-Methyl-2-(3-propoxyphenyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC20H19NO3
  • Average mass321.370 Da
  • Monoisotopic mass321.136505 Da
  • ChemSpider ID5481889

More details:

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

4-Quinolinecarboxylic acid, 8-methyl-2-(3-propoxyphenyl)- [ACD/Index Name]
8-Methyl-2-(3-propoxyphenyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
8-Methyl-2-(3-propoxyphenyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
8-Methyl-2-(3-propoxyphenyl)quinoline-4-carboxylic acid
900705-40-0 [RN]
Acide 8-méthyl-2-(3-propoxyphényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
VS-14158

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

MFCD03420044 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.9±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 13.31
    ACD/KOC (pH 5.5): 42.77
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 10.92
    Polar Surface Area: 59 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 267.9±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.2255
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   1.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9580
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5347
   Biowin6 (MITI Non-Linear Model):   0.3020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1169
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 16.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8052 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.484E+004
      Log Koc:  4.395 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.067E+008  hours   (2.528E+007 days)
    Half-Life from Model Lake : 6.619E+009  hours   (2.758E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.000462        4.6          1000       
   Water     6               900          1000       
   Soil      62.4            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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