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ChemSpider 2D Image | Benzenesulfonohydrazide | C6H8N2O2S

Benzenesulfonohydrazide

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID59146

More details:



Featured data source



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

Benzenesulfonohydrazide [ACD/IUPAC Name]
201-255-2 [EINECS]
80-17-1 [RN]
Benzenesulfonic acid, hydrazide [ACD/Index Name]
Benzènesulfonohydrazide [French] [ACD/IUPAC Name]
benzenesulfonyl hydrazide
Benzenesulfonylhydrazine
Benzolsulfonohydrazid [German] [ACD/IUPAC Name]
BSH
MFCD00007583 [MDL number]
More...

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

AC8C87U2TA [DBID]
12650_FLUKA [DBID]
532320_ALDRICH [DBID]
532339_ALDRICH [DBID]
564397_ALDRICH [DBID]
AI3-52515 [DBID]
AIDS009175 [DBID]
AIDS-009175 [DBID]
B3809_ALDRICH [DBID]
BRN 0640079 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      101-105 °C Alfa Aesar
      102 °C Jean-Claude Bradley Open Melting Point Dataset 22955
      103 °C Jean-Claude Bradley Open Melting Point Dataset 6419
      101-105 °C Alfa Aesar B23971
      102 °C Parchem – fine & specialty chemicals 34675
      101-103 °C Oakwood 449867
  • Miscellaneous
    • Safety:

      11/22/1944 Alfa Aesar B23971
      11/22/1944 12:00:00 AM Alfa Aesar B23971
      11-22-44 Alfa Aesar B23971
      4.1 Alfa Aesar B23971
      7/16/1936 Alfa Aesar B23971
      7/16/1936 12:00:00 AM Alfa Aesar B23971
      7-16-36 Alfa Aesar B23971
      Danger: Flammable, Self-Reactive Alfa Aesar B23971
      DANGER: FLAMMABLE, SELF-REACTIVE, irritates skin & eyes. Alfa Aesar B23971
      H228-H302-EUH044 Alfa Aesar B23971
      P210-P280-P240-P241-P301+P312-P501a Alfa Aesar B23971
      Warning Alfa Aesar B23971
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 333.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.5±23.2 °C
Index of Refraction: 1.589
Molar Refractivity: 42.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.91
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.55
Polar Surface Area: 81 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 127.2±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) =  0.01
    Log Kow (Exper. database match) =  -0.14
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    MP  (exp database):  102 deg C
    Subcooled liquid VP: 0.0007 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):  7.906e+004
       log Kow used: -0.14 (expkow database)
       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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (exp database)
  Log Kaw used:  -7.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7937
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8406  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1321
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0933 Pa (0.0007 mm Hg)
  Log Koa (Koawin est  ): 7.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-005 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00116 
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.000198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4169 E-12 cm3/molecule-sec
      Half-Life =    25.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.3
      Log Koc:  2.470 

 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: -0.14 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.365E+005  hours   (1.819E+004 days)
    Half-Life from Model Lake : 4.762E+006  hours   (1.984E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0412          616          1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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