Found 912 results

Search term: MF = 'C_{10}H_{11}N_{5}S'
ChemSpider 2D Image | 5-Ethyl-4-{[(E)-pyridin-2-ylmethylene]amino}-4H-1,2,4-triazole-3-thiol | C10H11N5S

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

  • Molecular FormulaC10H11N5S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260362

  • 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-ethyl-2,4-dihydro-4-[[(1E)-2-pyridinylmethylene]amino]- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-ethyl-4-[[(1E)-2-pyridinylmethylene]amino]-
5-Ethyl-4-[(E)-(2-pyridinylmethylen)amino]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Ethyl-4-[(E)-(2-pyridinylmethylene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Éthyl-4-[(E)-(2-pyridinylméthylène)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-Ethyl-4-{[(E)-pyridin-2-ylmethylene]amino}-4H-1,2,4-triazole-3-thiol
(E)-5-ethyl-4-((pyridin-2-ylmethylene)amino)-4H-1,2,4-triazole-3-thiol
3-ethyl-4-[(E)-pyridin-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
4-((1E)-2-(2-pyridyl)-1-azavinyl)-5-ethyl-1,2,4-triazole-3-thiol
466646-79-7 [RN]
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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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.95E-007 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):  5338
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1208.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4819
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0749
 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):  9.27E-005 Pa (6.95E-007 mm Hg)
  Log Koa (Koawin est  ): 10.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  0.00964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1339 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3558
      Log Koc:  3.551 

 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 = 1.138 (BCF = 13.73)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.845E+006  hours   (2.435E+005 days)
    Half-Life from Model Lake : 6.376E+007  hours   (2.657E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.0033          3.82         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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