ChemSpider 2D Image | 2-(2,4-dichlorophenyl)-2-oxoethyl 2-hydroxyquinoline-4-carboxylate | C18H11Cl2NO4

2-(2,4-dichlorophenyl)-2-oxoethyl 2-hydroxyquinoline-4-carboxylate

  • Molecular FormulaC18H11Cl2NO4
  • Average mass376.190 Da
  • Monoisotopic mass375.006500 Da
  • ChemSpider ID2173033

More details:

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

2-(2,4-dichlorophenyl)-2-oxoethyl 2-hydroxyquinoline-4-carboxylate
4-Quinolinecarboxylic acid, 2-hydroxy-, 2-(2,4-dichlorophenyl)-2-oxoethyl ester
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
2-(2,4-dichlorophenyl)-2-oxoethyl 2-hydroxy-4-quinolinecarboxylate
2-Hydroxy-quinoline-4-carboxylic acid 2-(2,4-dichloro-phenyl)-2-oxo-ethyl ester
355436-47-4 [RN]
AC1MFQX3
AKOS001429296
MCULE-4135328794
MolPort-001-517-193
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/15554074 [DBID]
ZINC02772368 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 620.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 329.0±31.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2106.72
    ACD/KOC (pH 5.5): 8326.31
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2026.24
    ACD/KOC (pH 7.4): 8008.22
    Polar Surface Area: 76 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 252.9±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-009 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):  1.435
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -13.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5948
   Biowin2 (Non-Linear Model)     :   0.4884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3065
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4719
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  1.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7508 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.433 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  682.2
      Log Koc:  2.834 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.231E-002  L/mol-sec
  Kb Half-Life at pH 8:     248.303  days   
  Kb Half-Life at pH 7:       6.798  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.594 (BCF = 39.26)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+012  hours   (9.223E+010 days)
    Half-Life from Model Lake : 2.415E+013  hours   (1.006E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.06e-006       3.55         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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