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ChemSpider 2D Image | N',2-Diphenylethanesulfonohydrazide | C14H16N2O2S

N',2-Diphenylethanesulfonohydrazide

  • Molecular FormulaC14H16N2O2S
  • Average mass276.354 Da
  • Monoisotopic mass276.093262 Da
  • ChemSpider ID3448804

More details:

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

Benzeneethanesulfonic acid, 2-phenylhydrazide [ACD/Index Name]
N',2-Diphenylethanesulfonohydrazide [ACD/IUPAC Name]
N',2-Diphényléthanesulfonohydrazide [French] [ACD/IUPAC Name]
N',2-Diphenylethansulfonohydrazid [German] [ACD/IUPAC Name]

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

ZINC01882650 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.4±26.8 °C
Index of Refraction: 1.630
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.61
ACD/KOC (pH 5.5): 550.04
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 20.73
ACD/KOC (pH 7.4): 239.51
Polar Surface Area: 67 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 215.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  43.97
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.180E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9268
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4071
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2223
 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):  0.000372 Pa (2.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00806 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6126 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.309 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6534
      Log Koc:  3.815 

 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 = 1.628 (BCF = 42.5)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+006  hours   (7.769E+004 days)
    Half-Life from Model Lake : 2.034E+007  hours   (8.475E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00528         4.46         1000       
   Water     12.9            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.308           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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