ChemSpider 2D Image | 4H-1,2,4-Benzothiadiazine 1,1-dioxide | C7H6N2O2S

4H-1,2,4-Benzothiadiazine 1,1-dioxide

  • Molecular FormulaC7H6N2O2S
  • Average mass182.200 Da
  • Monoisotopic mass182.014999 Da
  • ChemSpider ID61075

More details:

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

1,1-Dioxyde de 4H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
359-85-3 [RN]
4H-1,2,4-Benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
4H-1,2,4-Benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
4H-1,2,4-Benzothiadiazine, 1,1-dioxide [ACD/Index Name]
2H-1,2,4-Benzotiodiazina 1,1-diossido [Italian]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 380.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 183.7±23.2 °C
    Index of Refraction: 1.700
    Molar Refractivity: 45.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.16
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 40.68
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.21
    ACD/KOC (pH 7.4): 39.59
    Polar Surface Area: 67 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 65.8±7.0 dyne/cm
    Molar Volume: 117.9±7.0 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) =  -0.06
        Log Kow (Exper. database match) =  1.07
           Exper. Ref:  Hansch & Leo (1985)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  404.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.04E-007  (Modified Grain method)
        Subcooled liquid VP: 6.45E-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):  6552
           log Kow used: 1.07 (expkow database)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  428.97 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.97E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.112E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.07  (exp database)
      Log Kaw used:  -5.545  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.615
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4271
       Biowin2 (Non-Linear Model)     :   0.1846
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4765  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0577
       Biowin6 (MITI Non-Linear Model):   0.0264
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2160
     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):  0.00086 Pa (6.45E-006 mm Hg)
      Log Koa (Koawin est  ): 6.615
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00349 
           Octanol/air (Koa) model:  1.01E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.112 
           Mackay model           :  0.218 
           Octanol/air (Koa) model:  8.09E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.1621 E-12 cm3/molecule-sec
          Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.725 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  71.33
          Log Koc:  1.853 
     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 = 0.124 (BCF = 1.33)
           log Kow used: 1.07 (expkow database)
     Volatilization from Water:
        Henry LC:  6.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.134E+004  hours   (472.5 days)
        Half-Life from Model Lake : 1.238E+005  hours   (5159 days)
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.406           9.45         1000       
       Water     44.7            900          1000       
       Soil      54.8            1.8e+003     1000       
       Sediment  0.0959          8.1e+003     0          
         Persistence Time: 746 hr

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