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ChemSpider 2D Image | 2-Methyl-3,4-pyridinediol | C6H7NO2

2-Methyl-3,4-pyridinediol

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID286781

More details:

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

17184-19-9 [RN]
2-Methyl-3,4-pyridindiol [German] [ACD/IUPAC Name]
2-Methyl-3,4-pyridinediol [ACD/IUPAC Name]
2-Méthyl-3,4-pyridinediol [French] [ACD/IUPAC Name]
2-Methylpyridine-3,4-diol
3,4-Pyridinediol, 2-methyl- [ACD/Index Name]
368838-11-3 [RN]
3-hydroxy-2-methylpyridin-4(1H)-one
"2-METHYLPYRIDINE-3,4-DIOL"
"2-METHYLPYRIDINE-3,4-DIOL"|"2-METHYLPYRIDINE-3,4-DIOL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC286640 [DBID]
ZINC00169709 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 477.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 242.3±27.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 32.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.79
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.03
    ACD/LogD (pH 7.4): -0.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.06
    Polar Surface Area: 53 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 95.8±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) =  -1.34
    Log Kow (Exper. database match) =  -0.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000278 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):  2.517e+005
       log Kow used: -0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.403E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (exp database)
  Log Kaw used:  -6.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0846  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8177  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.6325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5276
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0371 Pa (0.000278 mm Hg)
  Log Koa (Koawin est  ): 5.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-005 
       Octanol/air (Koa) model:  2.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00291 
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  1.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1440 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  8.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.476E+004  hours   (3115 days)
    Half-Life from Model Lake : 8.157E+005  hours   (3.399E+004 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       0.127           2.44         1000       
   Water     42.1            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 462 hr

    Click to predict properties on the Chemicalize site


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