ChemSpider 2D Image | 2-{[5-(4-tert-Butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methyl-2-furyl)methylene]acetohydrazide | C22H27N5O2S

2-{[5-(4-tert-Butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methyl-2-furyl)methylene]acetohydrazide

  • Molecular FormulaC22H27N5O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5260063

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({4-Ethyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(5-methyl-2-furyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-({4-Ethyl-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(5-methyl-2-furyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-({4-Éthyl-5-[4-(2-méthyl-2-propanyl)phényl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-[(E)-(5-méthyl-2-furyl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[5-(4-tert-Butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methyl-2-furyl)methylene]acetohydrazide
Acetic acid, 2-[[5-[4-(1,1-dimethylethyl)phenyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
[5-(4-tert-Butyl-phenyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (5-methyl-furan-2-ylmethylene)-hydrazide
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]acetamide
2-{[5-(4-tert-butylphenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-(5-methylfuran-2-yl)methylidene]acetohydrazide
489412-92-2 [RN]
N-[(1E)-2-(5-methyl(2-furyl))-1-azavinyl]-2-{5-[4-(tert-butyl)phenyl]-4-ethyl(1,2,4-triazol-3-ylthio)}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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  0.1017
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -12.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4157
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9718  (months      )
   Biowin4 (Primary Survey Model) :   3.0118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3048
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6757
 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):  9.24E-009 Pa (6.93E-011 mm Hg)
  Log Koa (Koawin est  ): 17.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  325 
       Octanol/air (Koa) model:  7.64E+004 
   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 = 146.0383 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.523E+007
      Log Koc:  7.402 

 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 = 3.195 (BCF = 1566)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.338E+011  hours   (5.573E+009 days)
    Half-Life from Model Lake : 1.459E+012  hours   (6.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.000767        1.76         1000       
   Water     5.97            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

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