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ChemSpider 2D Image | 3-Acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridinium | C17H18NO2

3-Acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridinium

  • Molecular FormulaC17H18NO2
  • Average mass268.330 Da
  • Monoisotopic mass268.133209 Da
  • ChemSpider ID7123069

  • Charge - Charge

More details:

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

3-Acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridinium [ACD/IUPAC Name]
3-Acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]pyridinium [German] [ACD/IUPAC Name]
3-Acétyl-1-[2-(2,5-diméthylphényl)-2-oxoéthyl]pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 3-acetyl-1-[2-(2,5-dimethylphenyl)-2-oxoethyl]- [ACD/Index Name]

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

ZINC07715999 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.48
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.48
Polar Surface Area: 38 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  54.5
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3912.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.617E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7428
   Biowin2 (Non-Linear Model)     :   0.3651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3396
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4128
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1001 E-12 cm3/molecule-sec
      Half-Life =     1.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1455
      Log Koc:  3.163 

 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 = 0.745 (BCF = 5.565)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.16E+007  hours   (9E+005 days)
    Half-Life from Model Lake : 2.356E+008  hours   (9.819E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000364        36.1         1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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