ChemSpider 2D Image | 3-Acetylpyridinium | C7H8NO

3-Acetylpyridinium

  • Molecular FormulaC7H8NO
  • Average mass122.144 Da
  • Monoisotopic mass122.060043 Da
  • ChemSpider ID4287566
  • Charge - Charge


More details:






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

3-Acetylpyridinium [ACD/IUPAC Name]
3-Acetylpyridinium [German] [ACD/IUPAC Name]
3-Acétylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-acetyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 220.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 150.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 49.67
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.08
Polar Surface Area: 31 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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.374  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.796e+004
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -6.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6962
   Biowin2 (Non-Linear Model)     :   0.6945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.5824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  45.6 Pa (0.342 mm Hg)
  Log Koa (Koawin est  ): 6.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-008 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-006 
       Mackay model           :  5.26E-006 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4393 E-12 cm3/molecule-sec
      Half-Life =    24.349 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.2
      Log Koc:  1.665 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.055E+004  hours   (2106 days)
    Half-Life from Model Lake : 5.516E+005  hours   (2.298E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.289           584          1000       
   Water     37.7            360          1000       
   Soil      62              720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site






Advertisement