ChemSpider 2D Image | 3-Hydroxy-1-methyl-5-phenylpyridinium | C12H12NO

3-Hydroxy-1-methyl-5-phenylpyridinium

  • Molecular FormulaC12H12NO
  • Average mass186.229 Da
  • Monoisotopic mass186.091339 Da
  • ChemSpider ID2971979

  • Charge - Charge

More details:

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

3-Hydroxy-1-methyl-5-phenylpyridinium [German] [ACD/IUPAC Name]
3-Hydroxy-1-methyl-5-phenylpyridinium [ACD/IUPAC Name]
3-Hydroxy-1-méthyl-5-phénylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-hydroxy-1-methyl-5-phenyl- [ACD/Index Name]

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: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.44
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.47
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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-005  (Modified Grain method)
    Subcooled liquid VP: 8.44E-005 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):  288
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9028
   Biowin2 (Non-Linear Model)     :   0.9557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2885
   Biowin6 (MITI Non-Linear Model):   0.2007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2920
 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):  0.0113 Pa (8.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.00218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00954 
       Mackay model           :  0.0209 
       Octanol/air (Koa) model:  0.149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6499 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3270
      Log Koc:  3.515 

 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 = 1.329 (BCF = 21.35)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+005  hours   (2.774E+004 days)
    Half-Life from Model Lake : 7.264E+006  hours   (3.027E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0214          17.5         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 753 hr

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