ChemSpider 2D Image | 15,16-Bis(ethoxycarbonyl)-2-azoniatetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene | C21H22NO4

15,16-Bis(ethoxycarbonyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

  • Molecular FormulaC21H22NO4
  • Average mass352.403 Da
  • Monoisotopic mass352.154327 Da
  • ChemSpider ID374834

  • Charge - Charge

More details:

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

15,16-Bis(ethoxycarbonyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen [German] [ACD/IUPAC Name]
15,16-Bis(ethoxycarbonyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene [ACD/IUPAC Name]
15,16-Bis(éthoxycarbonyl)-2-azoniatétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13-hexaène [French] [ACD/IUPAC Name]
6,11-Ethanobenzo[b]quinolizinium, 12,13-bis(ethoxycarbonyl)-6,11-dihydro- [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: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -1.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.75
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.75
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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 2.45E-006 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):  0.2407
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9828
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5220
   Biowin6 (MITI Non-Linear Model):   0.3473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3398
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3600 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.629E+004
      Log Koc:  4.750 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.943E-006  L/mol-sec
  Kb Half-Life at pH 8:    3695.405  years  
  Kb Half-Life at pH 7: 3.695E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.263 (BCF = 183.1)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.885E+007  hours   (1.202E+006 days)
    Half-Life from Model Lake : 3.147E+008  hours   (1.311E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000387        15.7         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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