ChemSpider 2D Image | 7,8-Dichloro-4-quinolinol | C9H5Cl2NO

7,8-Dichloro-4-quinolinol

  • Molecular FormulaC9H5Cl2NO
  • Average mass214.048 Da
  • Monoisotopic mass212.974823 Da
  • ChemSpider ID6312552

More details:

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

203626-52-2 [RN]
4-Quinolinol, 7,8-dichloro- [ACD/Index Name]
7,8-Dichlor-4-chinolinol [German] [ACD/IUPAC Name]
7,8-Dichloro-4(1H)-quinolinone
7,8-Dichloro-4-hydroxyquinoline
7,8-Dichloro-4-quinoléinol [French] [ACD/IUPAC Name]
7,8-Dichloro-4-quinolinol [ACD/IUPAC Name]
7,8-dichloroquinolin-4(1H)-one
7,8-Dichloroquinolin-4-ol
871217-91-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06590882 [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: 383.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 185.8±26.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 99.47
    ACD/KOC (pH 5.5): 837.87
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 35.08
    ACD/KOC (pH 7.4): 295.49
    Polar Surface Area: 33 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 139.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000678 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):  3.746e+004
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5439.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.849E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5835
   Biowin2 (Non-Linear Model)     :   0.0440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2981
 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):  0.0904 Pa (0.000678 mm Hg)
  Log Koa (Koawin est  ): 8.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-005 
       Octanol/air (Koa) model:  4.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0012 
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8589 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.366564 E-17 cm3/molecule-sec
      Half-Life =     3.126 Days (at 7E11 mol/cm3)
      Half-Life =     75.032 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.27
      Log Koc:  1.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.204 (BCF = 1.6)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.605E+005  hours   (1.919E+004 days)
    Half-Life from Model Lake : 5.024E+006  hours   (2.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0219          4.82         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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