ChemSpider 2D Image | 1,3-Bis[(1-oxido-2-pyridinyl)sulfanyl]acetone | C13H12N2O3S2

1,3-Bis[(1-oxido-2-pyridinyl)sulfanyl]acetone

  • Molecular FormulaC13H12N2O3S2
  • Average mass308.376 Da
  • Monoisotopic mass308.028931 Da
  • ChemSpider ID3006355

More details:

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

1,3-Bis[(1-oxido-2-pyridinyl)sulfanyl]aceton [German] [ACD/IUPAC Name]
1,3-Bis[(1-oxido-2-pyridinyl)sulfanyl]acetone [ACD/IUPAC Name]
1,3-Bis[(1-oxydo-2-pyridinyl)sulfanyl]acétone [French] [ACD/IUPAC Name]
2-Propanone, 1,3-bis[(1-oxido-2-pyridinyl)thio]- [ACD/Index Name]
2-((3-((1-OXIDO-2-PYRIDINIUMYL)SULFANYL)-2-OXOPROPYL)SULFANYL)-1-PYRIDINIUMOLATE
2-({3-[(1-oxido-2-pyridiniumyl)sulfanyl]-2-oxopropyl}sulfanyl)-1-pyridiniumolate
2-({3-[(1-oxidopyridin-1-ium-2-yl)sulfanyl]-2-oxopropyl}sulfanyl)pyridin-1-ium-1-olate
338777-83-6 [RN]
MFCD00172155 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.4±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -2.41
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.07
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 17.07
    Polar Surface Area: 119 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 59.3±7.0 dyne/cm
    Molar Volume: 227.4±7.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.55E-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):  1967
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1344.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6066
   Biowin2 (Non-Linear Model)     :   0.1357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2673
 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):  4.73E-007 Pa (3.55E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9786 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.271E+004
      Log Koc:  4.515 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.799E+010  hours   (4.083E+009 days)
    Half-Life from Model Lake : 1.069E+012  hours   (4.454E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.6e-005        16.1         1000       
   Water     42              900          1000       
   Soil      57.9            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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