ChemSpider 2D Image | 1-Methylpyridinium | C6H8N

1-Methylpyridinium

  • Molecular FormulaC6H8N
  • Average mass94.134 Da
  • Monoisotopic mass94.065125 Da
  • ChemSpider ID13008
  • Charge - Charge


More details:






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

1-Methylpyridinium [ACD/IUPAC Name]
1-Methylpyridinium [German] [ACD/IUPAC Name]
1-Méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-methyl- [ACD/Index Name]
694-56-4 [RN]
930-73-4 [RN]
CHEMBL302326
N-methylpyridinium

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

AF-960/00443054 [DBID]
C02724 [DBID]
CHEBI:15761 [DBID]
NSC167480 [DBID]
NSC97384 [DBID]
ZINC00901469 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.59
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 4 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8511
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4058e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -2.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4736
   Biowin6 (MITI Non-Linear Model):   0.6054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2794
 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):  1.01E+003 Pa (7.6 mm Hg)
  Log Koa (Koawin est  ): 3.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-009 
       Octanol/air (Koa) model:  8.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-007 
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  7.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5060 E-12 cm3/molecule-sec
      Half-Life =    21.138 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.46
      Log Koc:  1.728 

 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 = 0.341 (BCF = 2.192)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.777  hours
    Half-Life from Model Lake :      133.5  hours   (5.561 days)

 Removal In Wastewater Treatment:
    Total removal:               8.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                6.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18              507          1000       
   Water     37.7            360          1000       
   Soil      44.2            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 280 hr




                    

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