ChemSpider 2D Image | (2E)-2-{4-[(4-Aminophenyl)sulfonyl]benzylidene}hydrazinecarbothioamide | C14H14N4O2S2

(2E)-2-{4-[(4-Aminophenyl)sulfonyl]benzylidene}hydrazinecarbothioamide

  • Molecular FormulaC14H14N4O2S2
  • Average mass334.417 Da
  • Monoisotopic mass334.055817 Da
  • ChemSpider ID7863547
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-{4-[(4-Aminophenyl)sulfonyl]benzyliden}hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-{4-[(4-Aminophenyl)sulfonyl]benzylidene}hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-{4-[(4-Aminophényl)sulfonyl]benzylidène}hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[4-[(4-aminophenyl)sulfonyl]phenyl]methylene]-, (2E)- [ACD/Index Name]
4094-36-4 [RN]
Benzaldehyde, p-sulfanilyl-, thiosemicarbazone
Hydrazinecarbothioamide, 2-((4-((4-aminophenyl)sulfonyl)phenyl)methylene)-
p-(p'-Aminobenzenesulfonyl)benzaldehyde thiosemicarbazone
Thiozamin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.75
ACD/KOC (pH 5.5): 190.52
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.74
ACD/KOC (pH 7.4): 190.36
Polar Surface Area: 151 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 233.0±7.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-011  (Modified Grain method)
    Subcooled liquid VP: 5.6E-009 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):  282.6
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -13.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5647
   Biowin2 (Non-Linear Model)     :   0.2777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2578
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7400
 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):  7.47E-007 Pa (5.6E-009 mm Hg)
  Log Koa (Koawin est  ): 15.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02 
       Octanol/air (Koa) model:  515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9434 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1893
      Log Koc:  3.277 

 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 = 0.594 (BCF = 3.922)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.919E+012  hours   (7.995E+010 days)
    Half-Life from Model Lake : 2.093E+013  hours   (8.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.42e-006       2.33         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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