ChemSpider 2D Image | 2,5-Dichlorobenzenesulfonohydrazide | C6H6Cl2N2O2S

2,5-Dichlorobenzenesulfonohydrazide

  • Molecular FormulaC6H6Cl2N2O2S
  • Average mass241.095 Da
  • Monoisotopic mass239.952698 Da
  • ChemSpider ID1553145

More details:

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

2,5-Dichlorbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
2,5-dichlorobenzene-1-sulfonohydrazide
2,5-DICHLOROBENZENESULFONIC HYDRAZIDE
2,5-Dichlorobenzenesulfonohydrazide [ACD/IUPAC Name]
2,5-Dichlorobenzènesulfonohydrazide [French] [ACD/IUPAC Name]
6775-66-2 [RN]
Benzenesulfonic acid, 2,5-dichloro-, hydrazide [ACD/Index Name]
(2,5-dichlorophenyl)hydrazinosulfone
[6775-66-2] [RN]

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

MFCD00159279 [DBID]
ZINC02531009 [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: 403.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 197.8±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 52.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.25
    ACD/KOC (pH 5.5): 98.08
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.01
    ACD/KOC (pH 7.4): 92.51
    Polar Surface Area: 81 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 151.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-006  (Modified Grain method)
    Subcooled liquid VP: 8.27E-005 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):  2071
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2679
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3411
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  0.011 Pa (8.27E-005 mm Hg)
  Log Koa (Koawin est  ): 8.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000272 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00973 
       Mackay model           :  0.0213 
       Octanol/air (Koa) model:  0.00981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0856 E-12 cm3/molecule-sec
      Half-Life =   124.923 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0155 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  790.8
      Log Koc:  2.898 

 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 = 0.298 (BCF = 1.986)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.391E+005  hours   (3.913E+004 days)
    Half-Life from Model Lake : 1.025E+007  hours   (4.269E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0119          3e+003       1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement