ChemSpider 2D Image | Ethyl 4,8-dichloro-6-methyl-3-quinolinecarboxylate | C13H11Cl2NO2

Ethyl 4,8-dichloro-6-methyl-3-quinolinecarboxylate

  • Molecular FormulaC13H11Cl2NO2
  • Average mass284.138 Da
  • Monoisotopic mass283.016693 Da
  • ChemSpider ID4270167

More details:

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

338795-14-5 [RN]
3-Quinolinecarboxylic acid, 4,8-dichloro-6-methyl-, ethyl ester [ACD/Index Name]
4,8-Dichloro-6-méthyl-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4,8-Dichloro-6-methylquinoline-3-carboxylic acid ethyl ester
Ethyl 4,8-dichloro-6-methyl-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4,8-dichlor-6-methyl-3-chinolincarboxylat [German] [ACD/IUPAC Name]
6J-032
ethyl 4,8-dichloro-6-methylquinoline-3-carboxylate
MFCD00173393 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.3±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.2±26.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 73.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 546.97
    ACD/KOC (pH 5.5): 3172.75
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 546.97
    ACD/KOC (pH 7.4): 3172.75
    Polar Surface Area: 39 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 211.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-005 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):  3.194
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-009  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -6.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.4012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2234  (months      )
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3388
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5083
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9497 E-12 cm3/molecule-sec
      Half-Life =     3.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7176
      Log Koc:  3.856 

 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 = 2.615 (BCF = 412.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.801E+005  hours   (7504 days)
    Half-Life from Model Lake : 1.965E+006  hours   (8.187E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0246          87           1000       
   Water     8.15            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.15            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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