ChemSpider 2D Image | MFCD03221965 | C22H18N4OS

MFCD03221965

  • Molecular FormulaC22H18N4OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5274006

  • 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-(2-methylphenyl)-4-[[(1E)-(3-phenoxyphenyl)methylene]amino]- [ACD/Index Name]
5-(2-Methylphenyl)-4-[(E)-(3-phenoxybenzyliden)amino]-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-(2-Methylphenyl)-4-[(E)-(3-phenoxybenzylidene)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-(2-Méthylphényl)-4-[(E)-(3-phénoxybenzylidène)amino]-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(2-Methylphenyl)-4-{[(E)-(3-phenoxyphenyl)methylene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
MFCD03221965
3-(2-methylphenyl)-4-[(E)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
4-[(1E)-2-(3-phenoxyphenyl)-1-azavinyl]-5-(2-methylphenyl)-1,2,4-triazole-3-thiol
4H-1,2,4-Triazole-3-thiol, 5-(2-methylphenyl)-4-[[(1E)-(3-phenoxyphenyl)methylene]amino]-
5-(2-METHYLPHENYL)-4-((3-PHENOXYBENZYLIDENE)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) =  6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-013  (Modified Grain method)
    Subcooled liquid VP: 4.77E-011 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):  0.004713
       log Kow used: 6.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.90  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2342  (months      )
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1038
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3470
 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):  6.36E-009 Pa (4.77E-011 mm Hg)
  Log Koa (Koawin est  ): 15.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  472 
       Octanol/air (Koa) model:  367 
   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 =  87.7765 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 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    :  1.102E+006
      Log Koc:  6.042 

 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 = 4.616 (BCF = 4.133e+004)
       log Kow used: 6.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.854E+006  hours   (3.689E+005 days)
    Half-Life from Model Lake : 9.659E+007  hours   (4.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.0256          2.93         1000       
   Water     1.59            1.44e+003    1000       
   Soil      32.5            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement