ChemSpider 2D Image | 6-Chlorpyridin-3-ol | C5H4ClNO

6-Chlorpyridin-3-ol

  • Molecular FormulaC5H4ClNO
  • Average mass129.544 Da
  • Monoisotopic mass128.998138 Da
  • ChemSpider ID716264

More details:






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

2-Chloro-5-hydroxypyridine
3-Pyridinol, 6-chloro- [ACD/Index Name]
41288-96-4 [RN]
6-Chlor-3-pyridinol [German] [ACD/IUPAC Name]
6-Chloro-3-pyridinol [ACD/IUPAC Name]
6-Chloro-3-pyridinol [French] [ACD/IUPAC Name]
6-chloropyridin-3-ol
6-Chlorpyridin-3-ol
[41288-96-4]
25148-68-9 [RN]
More...

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

MFCD00234050 [DBID]
AM-977/25004381 [DBID]
CCRIS 4693 [DBID]
ZINC00335761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy [NC-03112]
    • Safety:

      20/21/36/37/39 Novochemy [NC-03112]
      26-37 Alfa Aesar L17701
      36/37/38 Alfa Aesar L17701
      36/37/38 Novochemy [NC-03112]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L17701
      GHS07; GHS09 Novochemy [NC-03112]
      H315-H319-H335 Alfa Aesar L17701
      H332; H403 Novochemy [NC-03112]
      IRRITANT Matrix Scientific 011119
      Irritant SynQuest 56720, P911-A-17
      Irritant/Store under Argon SynQuest P911-A-17
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17701
      P332+P313; P305+P351+P338 Novochemy [NC-03112]
      R22 Novochemy [NC-03112]
      R36/37/38 SynQuest 56720, P911-A-17
      S22,S24/25,S36/37/39,S45 SynQuest 56720, P911-A-17
      Warning Alfa Aesar L17701
      Warning Novochemy [NC-03112]
      Xi Abblis Chemicals AB1001555

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 351.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 166.6±22.3 °C
Index of Refraction: 1.584
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.43
ACD/KOC (pH 5.5): 172.64
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 83.35
Polar Surface Area: 33 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 93.0±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0708  (Modified Grain method)
    Subcooled liquid VP: 0.0886 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):  1.374e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1976.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4647
   Biowin2 (Non-Linear Model)     :   0.1714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.2603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8693
 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):  11.8 Pa (0.0886 mm Hg)
  Log Koa (Koawin est  ): 6.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  1.63E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.17E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9865 E-12 cm3/molecule-sec
      Half-Life =     5.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.58
      Log Koc:  1.937 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+004  hours   (809.6 days)
    Half-Life from Model Lake : 2.121E+005  hours   (8836 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.416           129          1000       
   Water     41.9            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 974 hr




                    

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