ChemSpider 2D Image | 1-(1,3-Diethoxy-1,3-dioxo-2-propanyl)pyridinium | C12H16NO4

1-(1,3-Diethoxy-1,3-dioxo-2-propanyl)pyridinium

  • Molecular FormulaC12H16NO4
  • Average mass238.259 Da
  • Monoisotopic mass238.107391 Da
  • ChemSpider ID374358

  • Charge - Charge

More details:

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

1-(1,3-Diethoxy-1,3-dioxo-2-propanyl)pyridinium [ACD/IUPAC Name]
1-(1,3-Diethoxy-1,3-dioxo-2-propanyl)pyridinium [German] [ACD/IUPAC Name]
1-(1,3-Diéthoxy-1,3-dioxo-2-propanyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[2-ethoxy-1-(ethoxycarbonyl)-2-oxoethyl]- [ACD/Index Name]
17281-71-9 [RN]

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

NSC149960 [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: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -1.94
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1962
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7808
   Biowin6 (MITI Non-Linear Model):   0.8742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4296
 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):  0.356 Pa (0.00267 mm Hg)
  Log Koa (Koawin est  ): 8.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-006 
       Octanol/air (Koa) model:  8.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000304 
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.00695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8798 E-12 cm3/molecule-sec
      Half-Life =     2.757 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.7
      Log Koc:  2.367 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.800E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.220  years  
  Kb Half-Life at pH 7:      12.203  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.333 (BCF = 2.153)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.025E+005  hours   (2.51E+004 days)
    Half-Life from Model Lake : 6.573E+006  hours   (2.739E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.032           66.2         1000       
   Water     31.2            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 633 hr

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