ChemSpider 2D Image | 3-Hydroxy-1-methylpyridinium | C6H8NO

3-Hydroxy-1-methylpyridinium

  • Molecular FormulaC6H8NO
  • Average mass110.133 Da
  • Monoisotopic mass110.060043 Da
  • ChemSpider ID124520

  • Charge - Charge

More details:

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

3-Hydroxy-1-methylpyridinium [ACD/IUPAC Name]
3-Hydroxy-1-methylpyridinium [German] [ACD/IUPAC Name]
3-Hydroxy-1-méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-hydroxy-1-methyl- [ACD/Index Name]
31034-86-3 [RN]
7500-05-2 [RN]

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

NSC163338 [DBID]
NSC400091 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -1.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 24 Å2
Polarizability:
Surface Tension:
Molar Volume:

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):  198.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.206  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.958e+004
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8109
   Biowin2 (Non-Linear Model)     :   0.9132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4820
   Biowin6 (MITI Non-Linear Model):   0.5829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4555
 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):  24.8 Pa (0.186 mm Hg)
  Log Koa (Koawin est  ): 7.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-007 
       Octanol/air (Koa) model:  2.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-006 
       Mackay model           :  9.68E-006 
       Octanol/air (Koa) model:  0.000227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6001 E-12 cm3/molecule-sec
      Half-Life =     1.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.02E-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:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.914E+004  hours   (1631 days)
    Half-Life from Model Lake :  4.27E+005  hours   (1.779E+004 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       0.325           38.9         1000       
   Water     36.4            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 567 hr

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