ChemSpider 2D Image | 2-{[5-(4-tert-Butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-phenylmethylene]acetohydrazide | C28H29N5O2S

2-{[5-(4-tert-Butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-phenylmethylene]acetohydrazide

  • Molecular FormulaC28H29N5O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262151

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({4-(4-Methoxyphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-phenylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-({4-(4-Methoxyphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-phenylmethylene]acetohydrazide [ACD/IUPAC Name]
2-({4-(4-Méthoxyphényl)-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-phénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[5-(4-tert-Butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-phenylmethylene]acetohydrazide
Acetic acid, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
[5-(4-tert-Butyl-phenyl)-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid benzylidene-hydrazide
2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-phenylmethylidene]acetohydrazide
497949-95-8 [RN]
N-((1E)-2-phenyl-1-azavinyl)-2-{5-[4-(tert-butyl)phenyl]-4-(4-methoxyphenyl)(1,2,4-triazol-3-ylthio)}acetamide
N-[(E)-benzylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

    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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-016  (Modified Grain method)
    Subcooled liquid VP: 1.55E-013 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):  0.005999
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -17.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5858
   Biowin2 (Non-Linear Model)     :   0.1466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8468  (months      )
   Biowin4 (Primary Survey Model) :   3.0555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3633
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6018
 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):  2.07E-011 Pa (1.55E-013 mm Hg)
  Log Koa (Koawin est  ): 23.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+005 
       Octanol/air (Koa) model:  8.59E+010 
   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 =  38.3874 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 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    :  2.469E+008
      Log Koc:  8.393 

 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 = 3.880 (BCF = 7580)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+016  hours   (8.753E+014 days)
    Half-Life from Model Lake : 2.292E+017  hours   (9.548E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       2.24e-006       6.69         1000       
   Water     2.52            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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