ChemSpider 2D Image | 4-[(E)-Benzylideneamino]-5-(3-phenyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C18H14N6S

4-[(E)-Benzylideneamino]-5-(3-phenyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC18H14N6S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258729

  • 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, 2,4-dihydro-4-[[(1E)-phenylmethylene]amino]-5-(3-phenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
4-[(E)-Benzylidenamino]-5-(3-phenyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-Benzylideneamino]-5-(3-phenyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-Benzylidèneamino]-5-(3-phényl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-((1E)-2-phenyl-1-azavinyl)-5-(3-phenylpyrazol-5-yl)-1,2,4-triazole-3-thiol
4-[(E)-benzylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
4-{[(E)-phenylmethylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
716333-59-4 [RN]

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

ZINC01279243 [DBID]

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

    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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-014  (Modified Grain method)
    Subcooled liquid VP: 8.59E-012 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):  1.934
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -10.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.8439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2378
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2558
 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):  1.15E-009 Pa (8.59E-012 mm Hg)
  Log Koa (Koawin est  ): 15.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7385 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.533E+004
      Log Koc:  4.979 

 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 = 2.480 (BCF = 302.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+009  hours   (1.604E+008 days)
    Half-Life from Model Lake : 4.201E+010  hours   (1.75E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0427          1.22         1000       
   Water     15.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.02            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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