ChemSpider 2D Image | 1,3-Benzodioxole-5-sulfonamide | C7H7NO4S

1,3-Benzodioxole-5-sulfonamide

  • Molecular FormulaC7H7NO4S
  • Average mass201.200 Da
  • Monoisotopic mass201.009583 Da
  • ChemSpider ID167323

More details:

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

1,3-Benzodioxol-5-sulfonamid [German] [ACD/IUPAC Name]
1,3-Benzodioxole-5-sulfonamide [ACD/Index Name] [ACD/IUPAC Name]
1,3-Benzodioxole-5-sulfonamide [French] [ACD/IUPAC Name]
2H-1,3-benzodioxole-5-sulfonamide
5279-49-2 [RN]
1-(1,3-diphenylpropyl)-4-methylpiperazine- iodomethane(1:1)
1,3-dioxaindane-5-sulfonamide
3,4-methylenedioxyphenylsulfonamide
56922-73-7 [RN]
benzo[d][1,3]dioxole-5-sulfonamide
More...

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

Hoe 1144 [DBID]
Hoe-1144 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 392.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.2±30.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 45.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.25
    ACD/KOC (pH 5.5): 80.96
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.25
    ACD/KOC (pH 7.4): 80.86
    Polar Surface Area: 87 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 129.6±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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000211 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):  4.391e+005
       log Kow used: -1.18 (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 :   6.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0430
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1548
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 4.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  5.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  4.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.7756 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.129 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): 0.00615 (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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+004  hours   (509.7 days)
    Half-Life from Model Lake : 1.336E+005  hours   (5565 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       0.0677          0.797        1000       
   Water     54.2            900          1000       
   Soil      45.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 578 hr

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