ChemSpider 2D Image | 2-(3-Benzoyl-4-hydroxy-1,1-dioxido-2H-1,2-benzothiazin-2-yl)acetamide | C17H14N2O5S

2-(3-Benzoyl-4-hydroxy-1,1-dioxido-2H-1,2-benzothiazin-2-yl)acetamide

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID12983903

More details:

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

2-(3-Benzoyl-4-hydroxy-1,1-dioxido-2H-1,2-benzothiazin-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(3-Benzoyl-4-hydroxy-1,1-dioxido-2H-1,2-benzothiazin-2-yl)acetamide [ACD/IUPAC Name]
2-(3-Benzoyl-4-hydroxy-1,1-dioxydo-2H-1,2-benzothiazin-2-yl)acétamide [French] [ACD/IUPAC Name]
2H-1,2-Benzothiazine-2-acetamide, 3-benzoyl-4-hydroxy-, 1,1-dioxide [ACD/Index Name]
2-(3-benzoyl-4-hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetamide
2-(3-Benzoyl-4-hydroxy-1,1-dioxo-1H-1λ*6*-benzo[e][1,2]thiazin-2-yl)-acetamide
2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1
2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
2-[4-hydroxy-1,1-dioxido-3-(phenylcarbonyl)-2H-1,2-benzothiazin-2-yl]acetamide
2-{3-[hydroxy(phenyl)methylidene]-1,1-dioxido-4-oxo-3,4-dihydro-2H-1,2-benzothiazin-2-yl}acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 620.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 329.1±34.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 90.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 2.19
    ACD/KOC (pH 5.5): 30.91
    ACD/LogD (pH 7.4): -0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 126 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 235.5±3.0 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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-016  (Modified Grain method)
    Subcooled liquid VP: 1.11E-013 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):  246.6
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2410.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -16.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1749
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6056
 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):  1.48E-011 Pa (1.11E-013 mm Hg)
  Log Koa (Koawin est  ): 16.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+005 
       Octanol/air (Koa) model:  6.3E+003 
   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 =  33.9240 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  155
      Log Koc:  2.190 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+015  hours   (4.316E+013 days)
    Half-Life from Model Lake :  1.13E+016  hours   (4.708E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000212        4.8          1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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