ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)pyridinium | C9H14N

4-(2-Methyl-2-propanyl)pyridinium

  • Molecular FormulaC9H14N
  • Average mass136.214 Da
  • Monoisotopic mass136.112076 Da
  • ChemSpider ID2566476

  • Charge - Charge

More details:

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

4-(2-Methyl-2-propanyl)pyridinium [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)pyridinium [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(1,1-dimethylethyl)- [ACD/Index Name]

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

Density:
Boiling Point: 197.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 63.3±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 128.23
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.40
ACD/KOC (pH 7.4): 494.79
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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.972  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  417.6
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7663.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.172E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.3849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  118 Pa (0.884 mm Hg)
  Log Koa (Koawin est  ): 5.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  1.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-007 
       Mackay model           :  2.04E-006 
       Octanol/air (Koa) model:  1.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3170 E-12 cm3/molecule-sec
      Half-Life =     8.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.5
      Log Koc:  2.372 

 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 = 1.390 (BCF = 24.53)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.74  hours   (1.614 days)
    Half-Life from Model Lake :      520.4  hours   (21.69 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.72  percent
    Total to Air:                0.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.8             195          1000       
   Water     20.3            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.249           8.1e+003     0          
     Persistence Time: 967 hr

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