ChemSpider 2D Image | 2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(3-methylphenyl)acetamide | C16H14N2O4S

2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(3-methylphenyl)acetamide

  • Molecular FormulaC16H14N2O4S
  • Average mass330.358 Da
  • Monoisotopic mass330.067413 Da
  • ChemSpider ID741117

More details:

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

1,2-Benzisothiazole-2(3H)-acetamide, N-(3-methylphenyl)-3-oxo-, 1,1-dioxide [ACD/Index Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-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-benzisothiazol-2(3H)-yl)-N-(3-methylphenyl)acetamide
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)-N-(m-tolyl)acetamide
474249-48-4 [RN]
AC1LI3A2
AGN-PC-0JWYUY
AKOS000376231
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41754513 [DBID]
BAS 06317646 [DBID]
ZINC00382484 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.39
    ACD/BCF (pH 5.5): 6.72
    ACD/KOC (pH 5.5): 136.16
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.72
    ACD/KOC (pH 7.4): 136.16
    Polar Surface Area: 92 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 227.5±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  39.79
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8551
   Biowin2 (Non-Linear Model)     :   0.8300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8410
 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):  5.48E-008 Pa (4.11E-010 mm Hg)
  Log Koa (Koawin est  ): 10.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.7 
       Octanol/air (Koa) model:  0.0224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8026 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.526 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    :  400.3
      Log Koc:  2.602 

 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 = 0.435 (BCF = 2.725)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+008  hours   (5.613E+006 days)
    Half-Life from Model Lake : 1.469E+009  hours   (6.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.138           5.05         1000       
   Water     36.6            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 913 hr

    Click to predict properties on the Chemicalize site


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