ChemSpider 2D Image | 6-Methyl-3-pyridinol | C6H7NO

6-Methyl-3-pyridinol

  • Molecular FormulaC6H7NO
  • Average mass109.126 Da
  • Monoisotopic mass109.052765 Da
  • ChemSpider ID13637

More details:






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

2-methyl-5-Hydroxypyridine
3-Pyridinol, 6-methyl- [ACD/Index Name]
6-Methyl-3-pyridinol [ACD/IUPAC Name]
6-Methyl-3-pyridinol [German] [ACD/IUPAC Name]
6-Méthyl-3-pyridinol [French] [ACD/IUPAC Name]
6-methylpyridin-3-ol
[1121-78-4]
1121-78-4 [RN]
1211-78-4 [RN]
'1211-78-4
More...

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

107263_ALDRICH [DBID]
AC-907/25014124 [DBID]
BRN 0107077 [DBID]
MFCD00006339 [DBID]
NSC 27963 [DBID]
NSC27963 [DBID]
TL8000354 [DBID]
ZINC00331651 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41333]
      Yellow Powder Novochemy [NC-05486]
    • Safety:

      20/21/22 Novochemy [NC-05486] , [NC-41333]
      20/21/36/37/39 Novochemy [NC-05486] , [NC-41333]
      26-37 Alfa Aesar B25014
      36/37/38 Alfa Aesar B25014
      Danger Biosynth W-204773
      GHS05; GHS07 Biosynth W-204773
      GHS07; GHS09 Novochemy [NC-05486] , [NC-41333]
      H302; H315; H318; H335 Biosynth W-204773
      H315-H319-H335 Alfa Aesar B25014
      H332; H403 Novochemy [NC-05486] , [NC-41333]
      Harmful SynQuest 4H01-1-2J
      IRRITANT Matrix Scientific 073211
      P261; P280; P305+P351+P338 Biosynth W-204773
      P280g-P305+P351+P338 Alfa Aesar B25014
      P309+P311; P211; P242 Novochemy [NC-05486]
      P332+P313; P305+P351+P338 Novochemy [NC-41333]
      R52/53 Novochemy [NC-05486] , [NC-41333]
      Warning Alfa Aesar B25014
      Warning Novochemy [NC-05486] , [NC-41333]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25014
  • Gas Chromatography
    • Retention Index (Kovats):

      1008 (estimated with error: 89) NIST Spectra mainlib_235309, replib_33211
    • Retention Index (Normal Alkane):

      2430 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 70 min; Start time: 5 min; CAS no: 1121784; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 132.7±21.8 °C
Index of Refraction: 1.551
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: 1.10
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.64
ACD/KOC (pH 5.5): 80.80
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 92.97
Polar Surface Area: 33 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 97.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00551  (Modified Grain method)
    MP  (exp database):  169 deg C
    Subcooled liquid VP: 0.169 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):  1.973e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8549.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-010  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -7.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.7870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.5178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8998
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 8.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  5.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0285 E-12 cm3/molecule-sec
      Half-Life =     1.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.996E+005  hours   (2.498E+004 days)
    Half-Life from Model Lake : 6.542E+006  hours   (2.726E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0134          32           1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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