ChemSpider 2D Image | MFCD03676550 | C22H18N4OS

MFCD03676550

  • Molecular FormulaC22H18N4OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270222

  • 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, 4-[[(1E)-[1,1'-biphenyl]-4-ylmethylene]amino]-2,4-dihydro-5-(2-methoxyphenyl)- [ACD/Index Name]
4-[(E)-(4-Biphenylylmethylen)amino]-5-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-[(E)-(4-Biphenylylmethylene)amino]-5-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-[(E)-(4-Biphénylylméthylène)amino]-5-(2-méthoxyphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4-{[(E)-Biphenyl-4-ylmethylene]amino}-5-(2-methoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
4-{[(E)-Biphenyl-4-ylmethylene]amino}-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
478257-48-6 [RN]
4H-1,2,4-Triazole-3-thiol, 4-[[(1E)-[1,1'-biphenyl]-4-ylmethylene]amino]-5-(2-methoxyphenyl)-
MFCD03676550
3-(2-methoxyphenyl)-4-[(E)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.02095
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8236
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1449
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0548
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  348 
   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 =  99.0308 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 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    :  1.179E+006
      Log Koc:  6.071 

 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 = 4.032 (BCF = 1.077e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+007  hours   (1.965E+006 days)
    Half-Life from Model Lake : 5.146E+008  hours   (2.144E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.0403          2.59         1000       
   Water     3.44            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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