ChemSpider 2D Image | 5-Nitro-3H-1,2-benzoxathiole 2,2-dioxide | C7H5NO5S

5-Nitro-3H-1,2-benzoxathiole 2,2-dioxide

  • Molecular FormulaC7H5NO5S
  • Average mass215.183 Da
  • Monoisotopic mass214.988846 Da
  • ChemSpider ID76279

More details:

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

14618-10-1 [RN]
2,2-Dioxyde de 5-nitro-3H-1,2-benzoxathiole [French] [ACD/IUPAC Name]
238-655-1 [EINECS]
3H-1,2-Benzoxathiole, 5-nitro-, 2,2-dioxide [ACD/Index Name]
5-Nitro-3H-1,2-benzoxathiol-2,2-dioxid [German] [ACD/IUPAC Name]
5-Nitro-3H-1,2-benzoxathiole 2,2-dioxide [ACD/IUPAC Name]
1484-14-6 [RN]
2-Hydroxy-5-nitrophenylmethanesulfonic acid sultone
2-Hydroxy-5-nitro-α-toluenesulfonic acid sultone
3H-1, 2-Benzoxathiole, 5-nitro-, 2,2-dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-61464 [DBID]
NSC 121602 [DBID]
NSC121602 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 432.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 215.2±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 45.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 4.56
    ACD/KOC (pH 5.5): 103.15
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.56
    ACD/KOC (pH 7.4): 103.15
    Polar Surface Area: 98 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 128.0±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-006  (Modified Grain method)
    Subcooled liquid VP: 0.0001 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):  1675
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  426.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3284
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 8.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  3.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8721 E-12 cm3/molecule-sec
      Half-Life =     2.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343.7
      Log Koc:  2.536 

 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 = 0.155 (BCF = 1.429)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+005  hours   (1.657E+004 days)
    Half-Life from Model Lake : 4.338E+006  hours   (1.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0275          66.3         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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