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Search term: 17228-74-9 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Dichloro-4-pyridinol | C5H3Cl2NO

2,6-Dichloro-4-pyridinol

  • Molecular FormulaC5H3Cl2NO
  • Average mass163.989 Da
  • Monoisotopic mass162.959167 Da
  • ChemSpider ID2064667

More details:

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

17228-74-9 [RN]
2,6-Dichlor-4-pyridinol [German] [ACD/IUPAC Name]
2,6-DICHLORO-4-HYDROXYPYRIDINE
2,6-Dichloro-4-pyridinol [ACD/IUPAC Name]
2,6-Dichloro-4-pyridinol [French] [ACD/IUPAC Name]
2,6-Dichloropyridin-4(1H)-one
2,6-dichloropyridin-4-ol
2,6-Dichloro-pyridin-4-ol
4-Pyridinol, 2,6-dichloro- [ACD/Index Name]
MFCD00955619 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC1MD71P [DBID]
ACMC-1CAFT [DBID]
AGN-PC-0O4V9U [DBID]
BR-27351 [DBID]
CCRIS 4693 [DBID]
PubChem5531 [DBID]
PY-1804 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 424.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 210.4±27.3 °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: 0.70
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.90
    ACD/KOC (pH 5.5): 215.20
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 4.55
    ACD/KOC (pH 7.4): 75.95
    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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Modified Grain method)
    Subcooled liquid VP: 0.0298 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):  6.926e+005
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1975e+005 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 :   2.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.455E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -7.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.0856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4451
 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):  3.97 Pa (0.0298 mm Hg)
  Log Koa (Koawin est  ): 6.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-007 
       Octanol/air (Koa) model:  2.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-005 
       Mackay model           :  6.04E-005 
       Octanol/air (Koa) model:  0.000196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6646 E-12 cm3/molecule-sec
      Half-Life =     1.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.746 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.050050 E-17 cm3/molecule-sec
      Half-Life =    22.897 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.43
      Log Koc:  1.351 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+005  hours   (1.335E+004 days)
    Half-Life from Model Lake : 3.496E+006  hours   (1.456E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0322          31.6         1000       
   Water     45.9            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 970 hr

    Click to predict properties on the Chemicalize site


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