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Search term: MF = 'C_{18}H_{22}NO'
ChemSpider 2D Image | 1-(4-Mesityl-4-oxobutyl)pyridinium | C18H22NO

1-(4-Mesityl-4-oxobutyl)pyridinium

  • Molecular FormulaC18H22NO
  • Average mass268.373 Da
  • Monoisotopic mass268.169586 Da
  • ChemSpider ID364164

  • Charge - Charge

More details:

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

1-(4-Mesityl-4-oxobutyl)pyridinium [ACD/IUPAC Name]
1-(4-Mesityl-4-oxobutyl)pyridinium [German] [ACD/IUPAC Name]
1-(4-Mésityl-4-oxobutyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[4-oxo-4-(2,4,6-trimethylphenyl)butyl]- [ACD/Index Name]
6321-89-7 [RN]

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

NSC34387 [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: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.29
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.79
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 21 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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-005 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):  1.436
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -5.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7906
   Biowin2 (Non-Linear Model)     :   0.6168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3616
   Biowin6 (MITI Non-Linear Model):   0.2079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2612
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  0.00836 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5240 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+004
      Log Koc:  4.467 

 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 = 2.169 (BCF = 147.6)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+004  hours   (841.4 days)
    Half-Life from Model Lake : 2.204E+005  hours   (9185 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.118           5.76         1000       
   Water     11.5            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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