ChemSpider 2D Image | 1-(2-Ethoxy-2-oxoethyl)-2-ethylpyridinium | C11H16NO2

1-(2-Ethoxy-2-oxoethyl)-2-ethylpyridinium

  • Molecular FormulaC11H16NO2
  • Average mass194.250 Da
  • Monoisotopic mass194.117554 Da
  • ChemSpider ID2677686

  • Charge - Charge

More details:

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

1-(2-Ethoxy-2-oxoethyl)-2-ethylpyridinium [German] [ACD/IUPAC Name]
1-(2-Ethoxy-2-oxoethyl)-2-ethylpyridinium [ACD/IUPAC Name]
1-(2-Éthoxy-2-oxoéthyl)-2-éthylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-(2-ethoxy-2-oxoethyl)-2-ethyl- [ACD/Index Name]

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.97
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 30 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00374  (Modified Grain method)
    Subcooled liquid VP: 0.0072 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):  399.8
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7977.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.391E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5548
   Biowin6 (MITI Non-Linear Model):   0.6497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3973
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.96 Pa (0.0072 mm Hg)
  Log Koa (Koawin est  ): 6.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  2.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000113 
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  0.000182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9719 E-12 cm3/molecule-sec
      Half-Life =     2.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  825.4
      Log Koc:  2.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.165 (BCF = 14.62)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1174  hours   (48.91 days)
    Half-Life from Model Lake : 1.292E+004  hours   (538.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.93  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            64.6         1000       
   Water     25.7            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.158           3.24e+003    0          
     Persistence Time: 499 hr

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