ChemSpider 2D Image | 5-(3-Bromophenyl)-4-{[(E)-(4-chlorophenyl)methylene]amino}-4H-1,2,4-triazole-3-thiol | C15H10BrClN4S

5-(3-Bromophenyl)-4-{[(E)-(4-chlorophenyl)methylene]amino}-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC15H10BrClN4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269423
  • Double-bond stereo - Double-bond stereo


More details:






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

3H-1,2,4-Triazole-3-thione, 5-(3-bromophenyl)-4-[[(1E)-(4-chlorophenyl)methylene]amino]-2,4-dihydro- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-(3-bromophenyl)-4-[[(1E)-(4-chlorophenyl)methylene]amino]-
5-(3-Bromophenyl)-4-[(E)-(4-chlorobenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(3-Bromophényl)-4-[(E)-(4-chlorobenzylidène)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(3-Bromophenyl)-4-{[(E)-(4-chlorophenyl)methylene]amino}-4H-1,2,4-triazole-3-thiol
5-(3-Bromphenyl)-4-[(E)-(4-chlorbenzyliden)amino]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
3-(3-bromophenyl)-4-[(E)-(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
4-[(1E)-2-(4-chlorophenyl)-1-azavinyl]-5-(3-bromophenyl)-1,2,4-triazole-3-thiol
461672-08-2 [RN]
5-(3-Bromo-phenyl)-4-[(4-chloro-benzylidene)-amino]-4H-[1,2,4]triazole-3-thiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2837/0119779 [DBID]
AG-205/41005575 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  5.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  548.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.41E-012  (Modified Grain method)
        Subcooled liquid VP: 1.56E-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):  0.03482
           log Kow used: 5.84 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.016794 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.58E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.251E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.84  (KowWin est)
      Log Kaw used:  -7.190  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.030
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2674
       Biowin2 (Non-Linear Model)     :   0.0019
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9866  (months      )
       Biowin4 (Primary Survey Model) :   2.9609  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2301
       Biowin6 (MITI Non-Linear Model):   0.0018
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2965
     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):  2.08E-007 Pa (1.56E-009 mm Hg)
      Log Koa (Koawin est  ): 13.030
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  14.4 
           Octanol/air (Koa) model:  2.63 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  69.2948 E-12 cm3/molecule-sec
          Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.852 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.126E+005
          Log Koc:  5.052 
    
     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 = 3.793 (BCF = 6210)
           log Kow used: 5.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.353E+005  hours   (3.064E+004 days)
        Half-Life from Model Lake : 8.021E+006  hours   (3.342E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.33  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.57  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       0.0395          3.71         1000       
       Water     3.49            1.44e+003    1000       
       Soil      42.2            2.88e+003    1000       
       Sediment  54.3            1.3e+004     0          
         Persistence Time: 3.69e+003 hr
    
    
    
    
                        

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