ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(1,1-dioxido-1,2-thiazinan-2-yl)-2-methoxybenzenesulfonamide | C19H22N2O7S2

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(1,1-dioxido-1,2-thiazinan-2-yl)-2-methoxybenzenesulfonamide

  • Molecular FormulaC19H22N2O7S2
  • Average mass454.517 Da
  • Monoisotopic mass454.086853 Da
  • ChemSpider ID21369316

More details:

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

Benzenesulfonamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-5-(tetrahydro-1,1-dioxido-2H-1,2-thiazin-2-yl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(1,1-dioxido-1,2-thiazinan-2-yl)-2-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(1,1-dioxido-1,2-thiazinan-2-yl)-2-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(1,1-dioxydo-1,2-thiazinan-2-yl)-2-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
2-{3-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylamino)sulfonyl]-4-methoxyphenyl}-1-hydroxy-1,2-thiazaperhydroin-1-one
920117-33-5 [RN]
AGN-PC-04GLR4
AKOS003063995
MCULE-1717980770
MolPort-006-804-901
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 673.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.8±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.73
    ACD/KOC (pH 5.5): 250.08
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 13.64
    ACD/KOC (pH 7.4): 216.77
    Polar Surface Area: 128 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 310.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.87E-011 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):  1.831
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34052 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.9644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0204  (months      )
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1137
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0021
 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):  6.49E-009 Pa (4.87E-011 mm Hg)
  Log Koa (Koawin est  ): 14.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  462 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3161 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  1.733E+004
      Log Koc:  4.239 

 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 = 1.899 (BCF = 79.16)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+010  hours   (7.095E+008 days)
    Half-Life from Model Lake : 1.858E+011  hours   (7.74E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00847         1.08         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.674           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement