ChemSpider 2D Image | 6-Methoxy-1,2-benzothiazol-3(2H)-one 1,1-dioxide | C8H7NO4S

6-Methoxy-1,2-benzothiazol-3(2H)-one 1,1-dioxide

  • Molecular FormulaC8H7NO4S
  • Average mass213.210 Da
  • Monoisotopic mass213.009583 Da
  • ChemSpider ID9249876

More details:






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

1,1-Dioxyde de 6-méthoxy-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 6-methoxy-, 1,1-dioxide [ACD/Index Name]
6-Methoxy-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
6-Methoxy-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one,6-methoxy-,1,1-dioxide
62473-95-4 [RN]
6-methoxy-1,1-dioxo-1??6-benz[d]isothiazol-3-one
6-METHOXY-1,2-BENZISOTHIAZOL-3(2H)-ONE-1,1-DIOXIDE
6-methoxy-2,3-dihydro-1??,2-benzothiazole-1,1,3-trione
6-methoxy-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.597
    Molar Refractivity: 48.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 81 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 141.6±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) =  0.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  412.42  (Adapted Stein & Brown method)
        Melting Pt (deg C):  171.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
        Subcooled liquid VP: 4.14E-006 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):  1173
           log Kow used: 0.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  928.98 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiazolinone (iso-)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.28E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.013E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.53  (KowWin est)
      Log Kaw used:  -8.526  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.056
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7780
       Biowin2 (Non-Linear Model)     :   0.9029
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6172  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2981
       Biowin6 (MITI Non-Linear Model):   0.1271
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6482
     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):  0.000552 Pa (4.14E-006 mm Hg)
      Log Koa (Koawin est  ): 9.056
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00543 
           Octanol/air (Koa) model:  0.000279 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.164 
           Mackay model           :  0.303 
           Octanol/air (Koa) model:  0.0219 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.5206 E-12 cm3/molecule-sec
          Half-Life =     1.017 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.200 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  22.87
          Log Koc:  1.359 
    
     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: 0.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.174E+007  hours   (4.893E+005 days)
        Half-Life from Model Lake : 1.281E+008  hours   (5.338E+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       0.00124         24.4         1000       
       Water     44.3            900          1000       
       Soil      55.7            1.8e+003     1000       
       Sediment  0.0878          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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