ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]hydrazinecarboxamide | C8H11N3O3S

2-[(4-Methylphenyl)sulfonyl]hydrazinecarboxamide

  • Molecular FormulaC8H11N3O3S
  • Average mass229.256 Da
  • Monoisotopic mass229.052109 Da
  • ChemSpider ID74543

More details:






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

10396-10-8 [RN]
2-[(4-Methylphenyl)sulfonyl]hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]hydrazinecarboxamide [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]hydrazinecarboxamide [French] [ACD/IUPAC Name]
233-857-6 [EINECS]
Benzenesulfonic acid, 4-methyl-, 2-(aminocarbonyl)hydrazide [ACD/Index Name]
(4-methylbenzenesulfonamido)urea
(p-tolylsulfonylamino)urea
[(4-methylphenyl)sulfonylamino]urea
[10396-10-8]
More...
  • Miscellaneous
    • Safety:

      20/21/22-36/37/38 Alfa Aesar H61949
      9-26-36/37-60 Alfa Aesar H61949
      H302-H312-H332-H315-H319-H335 Alfa Aesar H61949
      IRRITANT Matrix Scientific 075838
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H61949
      Warning Alfa Aesar H61949

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 55.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.77
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.60
Polar Surface Area: 110 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 165.9±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-006 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):  5101
       log Kow used: -0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.993e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.919E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.5819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2685
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2243 E-12 cm3/molecule-sec
      Half-Life =     3.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.9
      Log Koc:  2.478 

 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.303E+009  hours   (1.793E+008 days)
    Half-Life from Model Lake : 4.695E+010  hours   (1.956E+009 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       3.66e-006       79.6         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

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