ChemSpider 2D Image | 6-Ethyl-2-methyl-3-pyridinol | C8H11NO

6-Ethyl-2-methyl-3-pyridinol

  • Molecular FormulaC8H11NO
  • Average mass137.179 Da
  • Monoisotopic mass137.084061 Da
  • ChemSpider ID149198

More details:

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

2-methyl-6-ethyl-3-hydroxypyridine
3-Pyridinol, 6-ethyl-2-methyl- [ACD/Index Name]
42451-07-0 [RN]
6-Ethyl-2-methyl-3-pyridinol [ACD/IUPAC Name]
6-Ethyl-2-methyl-3-pyridinol [German] [ACD/IUPAC Name]
6-Éthyl-2-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
6-Ethyl-2-methylpyridin-3-ol
6-Ethyl-3-hydroxy-2-methylpyridine
[42451-07-0] [RN]
2-Me-6-Eh
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W522N65A4H [DBID]
UNII:W522N65A4H [DBID]
UNII-W522N65A4H [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 290.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 129.5±25.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 9.09
    ACD/KOC (pH 5.5): 144.78
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 13.82
    ACD/KOC (pH 7.4): 220.19
    Polar Surface Area: 33 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 130.2±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0123  (Modified Grain method)
    Subcooled liquid VP: 0.0214 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):  2011
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  930.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   2.18E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7528
   Biowin2 (Non-Linear Model)     :   0.8154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3374
   Biowin6 (MITI Non-Linear Model):   0.2761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7939
 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):  2.85 Pa (0.0214 mm Hg)
  Log Koa (Koawin est  ): 9.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  0.00041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-005 
       Mackay model           :  8.41E-005 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8222 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  276.6
      Log Koc:  2.442 

 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 = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.146E+005  hours   (1.311E+004 days)
    Half-Life from Model Lake : 3.432E+006  hours   (1.43E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0212          23.7         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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