ChemSpider 2D Image | Methyl 2-chloro-3-quinolinecarboxylate | C11H8ClNO2

Methyl 2-chloro-3-quinolinecarboxylate

  • Molecular FormulaC11H8ClNO2
  • Average mass221.640 Da
  • Monoisotopic mass221.024353 Da
  • ChemSpider ID9141287

More details:

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

16498-85-4 [RN]
2-Chloro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 2-chloro-, methyl ester [ACD/Index Name]
Methyl 2-chloro-3-quinolinecarboxylate [ACD/IUPAC Name]
methyl 2-chloroquinoline-3-carboxylate
Methyl-2-chlor-3-chinolincarboxylat [German] [ACD/IUPAC Name]
[16498-85-4] [RN]
2-chloro-quinoline-3-carboxylic acid methyl ester
Chemistry 3552
MFCD06203870 [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: 323.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.6±22.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.64
    ACD/KOC (pH 5.5): 664.99
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.64
    ACD/KOC (pH 7.4): 664.99
    Polar Surface Area: 39 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 166.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000387 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):  194.4
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1068.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6338
   Biowin2 (Non-Linear Model)     :   0.8727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4442
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0489
 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):  0.0516 Pa (0.000387 mm Hg)
  Log Koa (Koawin est  ): 7.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-005 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0021 
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.000965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6190 E-12 cm3/molecule-sec
      Half-Life =     6.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    79.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1423
      Log Koc:  3.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.319 (BCF = 20.85)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4212  hours   (175.5 days)
    Half-Life from Model Lake : 4.608E+004  hours   (1920 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.954           159          1000       
   Water     17.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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