ChemSpider 2D Image | MFCD03674159 | C17H16N4S

MFCD03674159

  • Molecular FormulaC17H16N4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269979
  • 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-(3-methylphenyl)-4-[[(1E)-(2-methylphenyl)methylene]amino]- [ACD/Index Name]
4-[(E)-(2-Methylbenzyliden)amino]-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-(2-Methylbenzylidene)amino]-5-(3-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-(2-Méthylbenzylidène)amino]-5-(3-méthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
478256-39-2 [RN]
4H-1,2,4-Triazole-3-thiol, 5-(3-methylphenyl)-4-[[(1E)-(2-methylphenyl)methylene]amino]-
5-(3-Methylphenyl)-4-{[(E)-(2-methylphenyl)methylene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
5-(3-Methylphenyl)-4-{[(E)-(2-methylphenyl)methylene]amino}-4H-1,2,4-triazole-3-thiol
MFCD03674159
3-(3-methylphenyl)-4-[(E)-(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-011  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  0.2706
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.293E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -6.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7101
   Biowin2 (Non-Linear Model)     :   0.4461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0664
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6378
 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):  9.75E-007 Pa (7.31E-009 mm Hg)
  Log Koa (Koawin est  ): 11.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08 
       Octanol/air (Koa) model:  0.231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5520 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.15E+005
      Log Koc:  5.061 

 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 = 3.454 (BCF = 2847)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+005  hours   (6551 days)
    Half-Life from Model Lake : 1.715E+006  hours   (7.147E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0673          3.11         1000       
   Water     7.76            900          1000       
   Soil      51.3            1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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