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Search term: MF = 'C_{9}H_{9}N_{5}S'
ChemSpider 2D Image | 5-Methyl-4-{[(E)-pyridin-4-ylmethylene]amino}-4H-1,2,4-triazole-3-thiol | C9H9N5S

5-Methyl-4-{[(E)-pyridin-4-ylmethylene]amino}-4H-1,2,4-triazole-3-thiol

  • Molecular FormulaC9H9N5S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260348

  • 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-5-methyl-4-[[(1E)-4-pyridinylmethylene]amino]- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-methyl-4-[[(1E)-4-pyridinylmethylene]amino]-
5-Methyl-4-[(E)-(4-pyridinylmethylen)amino]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Methyl-4-[(E)-(4-pyridinylmethylene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Méthyl-4-[(E)-(4-pyridinylméthylène)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-Methyl-4-{[(E)-pyridin-4-ylmethylene]amino}-4H-1,2,4-triazole-3-thiol
(E)-5-methyl-4-((pyridin-4-ylmethylene)amino)-4H-1,2,4-triazole-3-thiol
3-methyl-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
4-((1E)-2-(4-pyridyl)-1-azavinyl)-5-methyl-1,2,4-triazole-3-thiol
5-methyl-4-[(E)-(pyridin-4-ylmethylidene)amino]-4H-1,2,4-triazole-3-thiol
More...

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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.667e+004
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3912.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.521E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.1489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0499
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0489
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9851 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1841
      Log Koc:  3.265 

 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 = 0.760 (BCF = 5.748)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.474E+006  hours   (3.114E+005 days)
    Half-Life from Model Lake : 8.153E+007  hours   (3.397E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00207         3.89         1000       
   Water     25              900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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