ChemSpider 2D Image | N-Methylnicotinium | C11H17N2

N-Methylnicotinium

  • Molecular FormulaC11H17N2
  • Average mass177.266 Da
  • Monoisotopic mass177.138626 Da
  • ChemSpider ID417

  • Charge - Charge

More details:

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

N-Methylnicotinium
1-methyl-3-(1-methyl-2-pyrrolidinyl)-Pyridinium
1-Methyl-3-(1-methyl-2-pyrrolidinyl)pyridinium [ACD/IUPAC Name]
1-Methyl-3-(1-methyl-2-pyrrolidinyl)pyridinium [German] [ACD/IUPAC Name]
1-Méthyl-3-(1-méthyl-2-pyrrolidinyl)pyridinium
1-Méthyl-3-(1-méthyl-2-pyrrolidinyl)pyridinium [French] [ACD/IUPAC Name]
24554-05-0 [RN]
Pyridinium, 1-methyl-3-(1-methyl-2-pyrrolidinyl)- [ACD/Index Name]
nicotine isomethonium ion
N-methylnicotinium ion
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CPD-3183 [DBID]
NSC280757 [DBID]
NSC280779 [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: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -3.60
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.87
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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00614  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  2.769e+004
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1915e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.172E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4579
   Biowin2 (Non-Linear Model)     :   0.1504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.1256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1066
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1278 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3848
      Log Koc:  3.585 

 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 = 0.490 (BCF = 3.09)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+004  hours   (507.6 days)
    Half-Life from Model Lake :  1.33E+005  hours   (5542 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.158           2.82         1000       
   Water     38.6            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 756 hr

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