ChemSpider 2D Image | 4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide | C14H25N3O6S2

4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide

  • Molecular FormulaC14H25N3O6S2
  • Average mass395.495 Da
  • Monoisotopic mass395.118469 Da
  • ChemSpider ID2135214

More details:

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

1,1-Dioxyde de 4-{[3-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-méthyltétrahydro-3-thiophènesulfonate [French] [ACD/IUPAC Name]
4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophenesulfonate 1,1-dioxide [ACD/IUPAC Name]
4-{[3-(4-Aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydro-3-thiophensulfonat-1,1-dioxid [German] [ACD/IUPAC Name]
4-{[3-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)propanoyl]amino}-4-methyltetrahydrothiophene-3-sulfonate 1,1-dioxide
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-[3-oxo-3-[(tetrahydro-3-methyl-1,1-dioxido-4-sulfo-3-thienyl)amino]propyl]-, inner salt [ACD/Index Name]
219697-22-0 [RN]
4-[3-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)propanoylamino]-4-methyl-1,1-dioxothiolane-3-sulfonate

    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: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -6.88
    ACD/LogD (pH 5.5): -6.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 140 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) =  -8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  757.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-022  (Modified Grain method)
    Subcooled liquid VP: 1.31E-018 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: -8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.47  (KowWin est)
  Log Kaw used:  -30.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4881
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.2168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0978
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5268
 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):  1.75E-016 Pa (1.31E-018 mm Hg)
  Log Koa (Koawin est  ): 22.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+010 
       Octanol/air (Koa) model:  5.77E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9975 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.99
      Log Koc:  1.903 

 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: -8.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.303E+029  hours   (1.376E+028 days)
    Half-Life from Model Lake : 3.603E+030  hours   (1.501E+029 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       7.88e-014       2.07         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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