2-({4-(4-Methylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide

Molecular FormulaC₂₈H₃₀N₆OS
Average mass498.642 Da
Monoisotopic mass498.220184 Da
ChemSpider ID7909980

- Double-bond stereo

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Names and Synonyms

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'-[(1E)-1-(3-pyridinyl)ethyliden]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'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide [ACD/IUPAC Name]

2-({4-(4-Méthylphényl)-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(1E)-1-(3-pyridinyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]

Acetic acid, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-1-(3-pyridinyl)ethylidene]hydrazide [ACD/Index Name]

[5-(4-tert-Butyl-phenyl)-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (1-pyridin-3-yl-ethylidene)-hydrazide

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide

2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide

488858-30-6 [RN]

N-((1E)-2-(3-pyridyl)-1-azaprop-1-enyl)-2-{5-[4-(tert-butyl)phenyl]-4-(4-methylphenyl)(1,2,4-triazol-3-ylthio)}acetamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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:	1.635
Molar Refractivity:	148.9±0.5 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	7.28
ACD/LogD (pH 5.5):	5.93
ACD/BCF (pH 5.5):	18927.51
ACD/KOC (pH 5.5):	40062.93
ACD/LogD (pH 7.4):	5.93
ACD/BCF (pH 7.4):	18985.37
ACD/KOC (pH 7.4):	40185.40
Polar Surface Area:	110 Å²
Polarizability:	59.0±0.5 10^-24cm³
Surface Tension:	45.8±7.0 dyne/cm
Molar Volume:	415.9±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-017  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.002582
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.412E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -19.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2263
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5461
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6663
 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):  1.84E-011 Pa (1.38E-013 mm Hg)
  Log Koa (Koawin est  ): 25.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+005 
       Octanol/air (Koa) model:  7.13E+012 
   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 =  20.9003 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.141 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    :  9.288E+008
      Log Koc:  8.968 

 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 = 4.215 (BCF = 1.642e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.472E+017  hours   (2.697E+016 days)
    Half-Life from Model Lake : 7.061E+018  hours   (2.942E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       3.01e-008       12.3         1000       
   Water     0.871           4.32e+003    1000       
   Soil      56.4            8.64e+003    1000       
   Sediment  42.8            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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2-({4-(4-Methylphenyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide

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