ChemSpider 2D Image | Ethyl 4-(4-chlorophenyl)-6-hydroxy-2-quinolinecarboxylate | C18H14ClNO3

Ethyl 4-(4-chlorophenyl)-6-hydroxy-2-quinolinecarboxylate

  • Molecular FormulaC18H14ClNO3
  • Average mass327.762 Da
  • Monoisotopic mass327.066223 Da
  • ChemSpider ID17238405

More details:

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

2-Quinolinecarboxylic acid, 4-(4-chlorophenyl)-6-hydroxy-, ethyl ester [ACD/Index Name]
4-(4-Chlorophényl)-6-hydroxy-2-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-chlorophenyl)-6-hydroxy-2-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-chlorphenyl)-6-hydroxy-2-chinolincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2581.61
ACD/KOC (pH 5.5): 9618.53
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1817.08
ACD/KOC (pH 7.4): 6770.05
Polar Surface Area: 59 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 246.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  10.46
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.442E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.7903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1306
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4451 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.606E+005
      Log Koc:  5.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.443 (BCF = 277.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.037E+010  hours   (1.265E+009 days)
    Half-Life from Model Lake : 3.313E+011  hours   (1.381E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.81e-005       20.6         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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