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Search term: MF = 'C_{8}H_{9}NO_{4}S'
ChemSpider 2D Image | 2,3-Dihydro-1,4-benzodioxin-6-sulfonamide | C8H9NO4S

2,3-Dihydro-1,4-benzodioxin-6-sulfonamide

  • Molecular FormulaC8H9NO4S
  • Average mass215.226 Da
  • Monoisotopic mass215.025223 Da
  • ChemSpider ID2050439

More details:

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

1,4-Benzodioxin-6-sulfonamide, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-6-sulfonamid [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxin-6-sulfonamide
2,3-Dihydro-1,4-benzodioxine-6-sulfonamide [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-sulfonamide [French] [ACD/IUPAC Name]
90222-81-4 [RN]
[90222-81-4] [RN]
2,3-DIHYDRO-1,4-BENZODIOXINE-6-SULPHONAMIDE
2,3-dihydrobenzo[1,4]dioxine-6-sulfonic acid amide
2,3-Dihydro-benzo[1,4]dioxine-6-sulfonic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00567588 [DBID]
IFLab1_000813 [DBID]
SDCCGMLS-0065395.P001 [DBID]
ZINC03680882 [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: 404.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 198.3±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 49.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.66
    ACD/BCF (pH 5.5): 1.88
    ACD/KOC (pH 5.5): 54.62
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.88
    ACD/KOC (pH 7.4): 54.56
    Polar Surface Area: 87 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 147.3±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000105 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):  3.805e+005
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.517E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0496
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1328
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1390
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.6034 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.964 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.772E+004  hours   (1988 days)
    Half-Life from Model Lake : 5.207E+005  hours   (2.17E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0525          0.769        1000       
   Water     52.6            900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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