ChemSpider 2D Image | 6-Ethyl-2-(4-isopropoxyphenyl)-4-quinolinecarboxylic acid | C21H21NO3

6-Ethyl-2-(4-isopropoxyphenyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC21H21NO3
  • Average mass335.396 Da
  • Monoisotopic mass335.152130 Da
  • ChemSpider ID12918928

More details:

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

4-Quinolinecarboxylic acid, 6-ethyl-2-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
6-Ethyl-2-(4-isopropoxyphenyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Ethyl-2-(4-isopropoxyphenyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Ethyl-2-(4-isopropoxyphenyl)quinoline-4-carboxylic acid
862680-52-2 [RN]
Acide 6-éthyl-2-(4-isopropoxyphényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
4-quinolinecarboxylic acid, 6-ethyl-2-[4-(1-methylethoxy)phenyl]
6-Ethyl-2-(4-isopropoxy-phenyl)-quinoline-4-carboxylic acid
6-ethyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxylic acid
6-ethyl-2-[4-(propan-2-yloxy)phenyl]quinoline-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 266.6±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 19.70
    ACD/KOC (pH 5.5): 57.33
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 4.68
    ACD/KOC (pH 7.4): 13.62
    Polar Surface Area: 59 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 284.8±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.08184
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010151 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 :   1.62E-013  atm-m3/mole
   Group Method:   4.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9513
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0101
 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):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 16.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  2.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2985 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.941E+004
      Log Koc:  4.596 

 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: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.41E+008  hours   (1.004E+007 days)
    Half-Life from Model Lake : 2.629E+009  hours   (1.095E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00129         7.07         1000       
   Water     3.93            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  44.2            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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