ChemSpider 2D Image | 3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-2-nitrophenyl)propanamide | C17H15N3O6S

3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-2-nitrophenyl)propanamide

  • Molecular FormulaC17H15N3O6S
  • Average mass389.383 Da
  • Monoisotopic mass389.068146 Da
  • ChemSpider ID2216712

More details:

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

1,2-Benzisothiazole-2(3H)-propanamide, N-(4-methyl-2-nitrophenyl)-3-oxo-, 1,1-dioxide [ACD/Index Name]
3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-2-nitrophenyl)propanamid [German] [ACD/IUPAC Name]
3-(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)-N-(4-methyl-2-nitrophenyl)propanamide [ACD/IUPAC Name]
N-(4-Méthyl-2-nitrophényl)-3-(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)propanamide [French] [ACD/IUPAC Name]
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(4-methyl-2-nitrophenyl)propanamide
663168-06-7 [RN]
N-(4-methyl-2-nitrophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
N-(4-Methyl-2-nitro-phenyl)-3-(1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-yl)-propionamide

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

ZINC04681241 [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: 1.667
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.72
    ACD/KOC (pH 5.5): 226.81
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.72
    ACD/KOC (pH 7.4): 226.81
    Polar Surface Area: 138 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 255.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.16E-012 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):  2.855
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -11.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5219
   Biowin2 (Non-Linear Model)     :   0.1467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   3.3145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3094
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9337
 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):  9.55E-010 Pa (7.16E-012 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+003 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2146 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.864 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    :  869.2
      Log Koc:  2.939 

 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 = 0.792 (BCF = 6.198)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+010  hours   (1.06E+009 days)
    Half-Life from Model Lake : 2.776E+011  hours   (1.157E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0587          7.73         1000       
   Water     25.7            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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