ChemSpider 2D Image | 2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-methyl-2-propanyl)acetamide | C13H16N2O4S

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

  • Molecular FormulaC13H16N2O4S
  • Average mass296.342 Da
  • Monoisotopic mass296.083069 Da
  • ChemSpider ID1546742

More details:






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

1,2-Benzisothiazole-2(3H)-acetamide, N-(1,1-dimethylethyl)-3-oxo-, 1,1-dioxide [ACD/Index Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-2-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)acétamide [French] [ACD/IUPAC Name]
354786-20-2 [RN]
N-(tert-butyl)-2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetamide
N-(tert-butyl)-2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamide
N-tert-butyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
N-tert-Butyl-2-(1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-yl)-acetamide
N-tert-butyl-2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide

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

BAS 06497327 [DBID]
SDCCGMLS-0065538.P001 [DBID]
ZINC02457903 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 73.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.57
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.57
Polar Surface Area: 92 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 222.2±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.5E-008 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):  434.5
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1207.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -8.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6327
   Biowin2 (Non-Linear Model)     :   0.4424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1083
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6605
 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):  2E-006 Pa (1.5E-008 mm Hg)
  Log Koa (Koawin est  ): 9.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5 
       Octanol/air (Koa) model:  0.000279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.0218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2539 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.4
      Log Koc:  2.317 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.513E+007  hours   (6.306E+005 days)
    Half-Life from Model Lake : 1.651E+008  hours   (6.879E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0661          10.6         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 945 hr




                    

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