ChemSpider 2D Image | 6-Chloro-2-(3-ethoxyphenyl)-4-quinolinecarboxylic acid | C18H14ClNO3

6-Chloro-2-(3-ethoxyphenyl)-4-quinolinecarboxylic acid

  • Molecular FormulaC18H14ClNO3
  • Average mass327.762 Da
  • Monoisotopic mass327.066223 Da
  • ChemSpider ID3241039

More details:

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

4-Quinolinecarboxylic acid, 6-chloro-2-(3-ethoxyphenyl)- [ACD/Index Name]
6-Chlor-2-(3-ethoxyphenyl)-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-Chloro-2-(3-ethoxyphenyl)-4-quinolinecarboxylic acid [ACD/IUPAC Name]
6-Chloro-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid
897560-16-6 [RN]
Acide 6-chloro-2-(3-éthoxyphényl)-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
6-CHLORO-2-(3-ETHOXYPHENYL)QUINOLINE-4-CARBOXYLICACID
VS-14181

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

MFCD03420117 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 264.8±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 9.32
    ACD/KOC (pH 5.5): 28.79
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 3.64
    ACD/KOC (pH 7.4): 11.23
    Polar Surface Area: 59 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 247.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.4483
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047836 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 :   6.19E-014  atm-m3/mole
   Group Method:   9.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.7329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4310
   Biowin6 (MITI Non-Linear Model):   0.1215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 16.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  9.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9125 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+004
      Log Koc:  4.120 

 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: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.088E+009  hours   (4.534E+007 days)
    Half-Life from Model Lake : 1.187E+010  hours   (4.947E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000235        5.59         1000       
   Water     8.14            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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