ChemSpider 2D Image | 2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide | C14H16N2O6S2

2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide

  • Molecular FormulaC14H16N2O6S2
  • Average mass372.417 Da
  • Monoisotopic mass372.044983 Da
  • ChemSpider ID21348991

More details:

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

1,2-Benzisothiazole-2(3H)-acetamide, N-methyl-3-oxo-N-(tetrahydro-1,1-dioxido-3-thienyl)-, 1,1-dioxide [ACD/Index Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-méthyl-2-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)acétamide [French] [ACD/IUPAC Name]
2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methylacetamide
879475-35-1 [RN]
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 679.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.8±34.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 85.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.72
    ACD/LogD (pH 5.5): -1.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.33
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.33
    Polar Surface Area: 126 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 78.4±5.0 dyne/cm
    Molar Volume: 229.8±5.0 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) =  -1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-013  (Modified Grain method)
    Subcooled liquid VP: 2.71E-010 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):  678.4
       log Kow used: -1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14778 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.80  (KowWin est)
  Log Kaw used:  -12.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7804
   Biowin2 (Non-Linear Model)     :   0.6015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1148
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4877
 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):  3.61E-008 Pa (2.71E-010 mm Hg)
  Log Koa (Koawin est  ): 10.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  83 
       Octanol/air (Koa) model:  0.0231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.649 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8853 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.382 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    :  183.9
      Log Koc:  2.265 

 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: -1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+011  hours   (1.143E+010 days)
    Half-Life from Model Lake : 2.992E+012  hours   (1.247E+011 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       0.000318        4.76         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

    Click to predict properties on the Chemicalize site


    Advertisement