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ChemSpider 2D Image | 1-(2-Ethoxy-2-oxoethyl)pyridinium | C9H12NO2

1-(2-Ethoxy-2-oxoethyl)pyridinium

  • Molecular FormulaC9H12NO2
  • Average mass166.197 Da
  • Monoisotopic mass166.086258 Da
  • ChemSpider ID78503

  • Charge - Charge

More details:

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

1-(2-Ethoxy-2-oxoethyl)pyridinium [ACD/IUPAC Name]
1-(2-Ethoxy-2-oxoethyl)pyridinium [German] [ACD/IUPAC Name]
1-(2-Éthoxy-2-oxoéthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-(2-ethoxy-2-oxoethyl)- [ACD/Index Name]
17282-40-5 [RN]
1-Ethoxycarbonylmethyl-pyridinium
27032-03-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL337884/

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

CBDivE_002973 [DBID]
NSC163113 [DBID]
NSC75239 [DBID]
ZINC01674154 [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: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.96
ACD/LogD (pH 5.5): -3.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0392  (Modified Grain method)
    Subcooled liquid VP: 0.0419 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):  4219
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7018
   Biowin6 (MITI Non-Linear Model):   0.8393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5032
 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):  5.59 Pa (0.0419 mm Hg)
  Log Koa (Koawin est  ): 6.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-007 
       Octanol/air (Koa) model:  3.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-005 
       Mackay model           :  4.3E-005 
       Octanol/air (Koa) model:  2.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3212 E-12 cm3/molecule-sec
      Half-Life =     4.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 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 = 0.365 (BCF = 2.319)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1590  hours   (66.26 days)
    Half-Life from Model Lake : 1.746E+004  hours   (727.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.54            111          1000       
   Water     36              360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 453 hr

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