ChemSpider 2D Image | 2-{[5-(4-tert-Butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-2-thienylmethylene]acetohydrazide | C26H27N5OS2

2-{[5-(4-tert-Butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-2-thienylmethylene]acetohydrazide

  • Molecular FormulaC26H27N5OS2
  • Average mass489.655 Da
  • Monoisotopic mass489.165710 Da
  • ChemSpider ID12271038

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({4-(4-Methylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(Z)-2-thienylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-({4-(4-Methylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(Z)-2-thienylmethylene]acetohydrazide [ACD/IUPAC Name]
2-({4-(4-Méthylphényl)-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(Z)-2-thiénylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[5-(4-tert-Butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-2-thienylmethylene]acetohydrazide
Acetic acid, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1Z)-2-thienylmethylene]hydrazide [ACD/Index Name]
[5-(4-tert-Butyl-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid thiophen-2-ylmethylene-hydrazide
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-thiophen-2-ylmethylidene]acetohydrazide
497230-15-6 [RN]
N-((1Z)-2-(2-thienyl)-1-azavinyl)-2-{5-[4-(tert-butyl)phenyl]-4-(4-methylphenyl)(1,2,4-triazol-3-ylthio)}acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 144.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 8.70
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37815.11
ACD/KOC (pH 5.5): 65807.22
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37812.82
ACD/KOC (pH 7.4): 65803.25
Polar Surface Area: 126 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 394.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-016  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.003955
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -16.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3852
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8301  (months      )
   Biowin4 (Primary Survey Model) :   2.9193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5042
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0993
 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):  3.05E-011 Pa (2.29E-013 mm Hg)
  Log Koa (Koawin est  ): 22.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+004 
       Octanol/air (Koa) model:  1.61E+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 =  44.4674 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 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    :  3.046E+008
      Log Koc:  8.484 

 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 = 4.100 (BCF = 1.26e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+015  hours   (8.555E+013 days)
    Half-Life from Model Lake :  2.24E+016  hours   (9.333E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       1.4e-005        5.77         1000       
   Water     1.94            1.44e+003    1000       
   Soil      47.3            2.88e+003    1000       
   Sediment  50.8            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

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