ChemSpider 2D Image | 4-Methyl-11,16-dioxo-3,8-didehydrosenecionan-4-ium-12-yl acetate | C21H28NO6

4-Methyl-11,16-dioxo-3,8-didehydrosenecionan-4-ium-12-yl acetate

  • Molecular FormulaC21H28NO6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289397

  • Charge - Charge

More details:

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

[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizinium, 6-(acetyloxy)-3-ethylidene-2,3,4,5,6,7,9,13,14,14a-decahydro-5,6,12-trimethyl-2,7-dioxo- [ACD/Index Name]
4-Methyl-11,16-dioxo-3,8-didehydrosenecionan-4-ium-12-yl acetate [ACD/IUPAC Name]
4-Methyl-11,16-dioxo-3,8-didehydrosenecionan-4-ium-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-méthyl-11,16-dioxo-3,8-didéhydrosénécionan-4-ium-12-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-009 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):  1e+006
       log Kow used: -3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1405e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.813E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.40  (KowWin est)
  Log Kaw used:  -13.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9003
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8178  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6802
   Biowin6 (MITI Non-Linear Model):   0.5187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0603
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 10.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  0.00635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.7250 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.39E+004
      Log Koc:  4.973 

 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: -3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.077E+012  hours   (1.282E+011 days)
    Half-Life from Model Lake : 3.357E+013  hours   (1.399E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.61e-006       0.803        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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