ChemSpider 2D Image | 3-Methylpyridinium | C6H8N

3-Methylpyridinium

  • Molecular FormulaC6H8N
  • Average mass94.134 Da
  • Monoisotopic mass94.065125 Da
  • ChemSpider ID4416257

  • Charge - Charge

More details:

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

3-Methylpyridinium [ACD/IUPAC Name]
3-Methylpyridinium [German] [ACD/IUPAC Name]
3-Méthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 143.5±3.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.0 kJ/mol
Flash Point: 36.1±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.73
ACD/KOC (pH 5.5): 58.28
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.50
ACD/KOC (pH 7.4): 117.50
Polar Surface Area: 14 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
    Log Kow (Exper. database match) =  1.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -18.1 deg C
    BP  (exp database):  144.1 deg C
    VP  (exp database):  6.05E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.303e+005
       log Kow used: 1.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  GOE,GL (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86928 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  GOE,GL (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-006  atm-m3/mole
   Group Method:   6.43E-006  atm-m3/mole
   Exper Database: 7.73E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.804E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (exp database)
  Log Kaw used:  -3.500  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.6514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7043  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4759
   Biowin6 (MITI Non-Linear Model):   0.5412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7237
 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):  807 Pa (6.05 mm Hg)
  Log Koa (Koawin est  ): 4.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E-009 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-007 
       Mackay model           :  2.98E-007 
       Octanol/air (Koa) model:  9.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1019 E-12 cm3/molecule-sec
      Half-Life =     9.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-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 = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      74.08  hours   (3.087 days)
    Half-Life from Model Lake :        889  hours   (37.04 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.78            233          1000       
   Water     45.3            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 620 hr

Click to predict properties on the Chemicalize site


Advertisement