ChemSpider 2D Image | 2,6-Dichloro-3-pyridinol | C5H3Cl2NO

2,6-Dichloro-3-pyridinol

  • Molecular FormulaC5H3Cl2NO
  • Average mass163.989 Da
  • Monoisotopic mass162.959167 Da
  • ChemSpider ID94177

More details:

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

2,6-Dichlor-3-pyridinol [German] [ACD/IUPAC Name]
2,6-Dichloro-3-pyridinol [ACD/IUPAC Name]
2,6-Dichloro-3-pyridinol [French] [ACD/IUPAC Name]
2,6-dichloropyridin-3-ol
258-163-0 [EINECS]
3-Pyridinol, 2,6-dichloro- [ACD/Index Name]
52764-11-1 [RN]
"2,6-DICHLOROPYRIDIN-3-OL"
"2,6-DICHLOROPYRIDIN-3-OL"|"2,6-DICHLOROPYRIDIN-3-OL"
[52764-11-1] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 353.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 167.5±26.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.16
    ACD/LogD (pH 7.4): -0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 33 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 105.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00818  (Modified Grain method)
    Subcooled liquid VP: 0.0171 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):  2749
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2659
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5625
 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):  2.28 Pa (0.0171 mm Hg)
  Log Koa (Koawin est  ): 5.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  1.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6791 E-12 cm3/molecule-sec
      Half-Life =    15.750 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 0.142 (BCF = 1.388)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      469.9  hours   (19.58 days)
    Half-Life from Model Lake :       5234  hours   (218.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.46            378          1000       
   Water     37.3            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 771 hr

    Click to predict properties on the Chemicalize site


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