ChemSpider 2D Image | Methyl 5,7-dichloro-4-hydroxy-2-quinolinecarboxylate | C11H7Cl2NO3

Methyl 5,7-dichloro-4-hydroxy-2-quinolinecarboxylate

  • Molecular FormulaC11H7Cl2NO3
  • Average mass272.084 Da
  • Monoisotopic mass270.980286 Da
  • ChemSpider ID10753412

More details:

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

130613-19-3 [RN]
20843-48-5 [RN]
2-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy-, methyl ester [ACD/Index Name]
5,7-Dichloro-4-hydroxy-2-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5,7-dichloro-4-hydroxy-2-quinolinecarboxylate [ACD/IUPAC Name]
methyl 5,7-dichloro-4-hydroxyquinoline-2-carboxylate
Methyl 5,7-dichloro-4-oxo-1,4-dihydroquinoline-2-carboxylate
Methyl-5,7-dichlor-4-hydroxy-2-chinolincarboxylat [German] [ACD/IUPAC Name]
[130613-19-3] [RN]
[20843-48-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 471.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 239.2±27.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 509.75
    ACD/KOC (pH 5.5): 2609.72
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 22.83
    ACD/KOC (pH 7.4): 116.91
    Polar Surface Area: 59 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 177.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.5E-006 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):  38.5
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5432
   Biowin2 (Non-Linear Model)     :   0.5255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3480
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0817
 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):  0.0006 Pa (4.5E-006 mm Hg)
  Log Koa (Koawin est  ): 14.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5362 E-12 cm3/molecule-sec
      Half-Life =     4.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3812
      Log Koc:  3.581 

 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 = 1.702 (BCF = 50.4)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.817E+009  hours   (1.591E+008 days)
    Half-Life from Model Lake : 4.164E+010  hours   (1.735E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       2.34e-006       101          1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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