ChemSpider 2D Image | 1-Methyl-2-[(1-methylpyridin-4(1H)-ylidene)methyl]pyridinium | C13H15N2

1-Methyl-2-[(1-methylpyridin-4(1H)-ylidene)methyl]pyridinium

  • Molecular FormulaC13H15N2
  • Average mass199.271 Da
  • Monoisotopic mass199.122971 Da
  • ChemSpider ID3838620

  • Charge - Charge

More details:

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

1-Methyl-2-[(1-methylpyridin-4(1H)-ylidene)methyl]pyridinium
1-Methyl-4-[(1-methyl-2(1H)-pyridinyliden)methyl]pyridinium [German] [ACD/IUPAC Name]
1-Methyl-4-[(1-methyl-2(1H)-pyridinylidene)methyl]pyridinium [ACD/IUPAC Name]
1-Méthyl-4-[(1-méthyl-2(1H)-pyridinylidène)méthyl]pyridinium [French] [ACD/IUPAC Name]
pyridinium, 1-methyl-2-[(1-methyl-4(1H)-pyridinylidene)methyl]-
Pyridinium, 1-methyl-4-[(1-methyl-2(1H)-pyridinylidene)methyl]- [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: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.83
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 7 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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000328  (Modified Grain method)
    Subcooled liquid VP: 0.00139 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):  89.95
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.1147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1473
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.4127 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 1.726 (BCF = 53.22)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9340  hours   (389.2 days)
    Half-Life from Model Lake :  1.02E+005  hours   (4251 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0392          0.898        1000       
   Water     18.7            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.598           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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