ChemSpider 2D Image | N'-[(E)-(2-Ethoxyphenyl)methylene]-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide | C24H22N6O2S

N'-[(E)-(2-Ethoxyphenyl)methylene]-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

  • Molecular FormulaC24H22N6O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266946

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-(2-ethoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Ethoxyphenyl)methylen]-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Ethoxyphenyl)methylene]-2-{[4-phenyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Éthoxyphényl)méthylène]-2-{[4-phényl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétohydrazide [French] [ACD/IUPAC Name]
351213-49-5 [RN]
KLQLXGSXURMJSL-WGOQTCKBSA-N
N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-(4-phenyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))acetamide
N'-[(E)-(2-ethoxyphenyl)methylidene]-2-{[4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

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

AK-968/40282262 [DBID]

    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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  1.846
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -20.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6347
   Biowin2 (Non-Linear Model)     :   0.2510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9356  (months      )
   Biowin4 (Primary Survey Model) :   3.2494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2940
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6383
 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):  6.17E-011 Pa (4.63E-013 mm Hg)
  Log Koa (Koawin est  ): 24.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+004 
       Octanol/air (Koa) model:  3.13E+011 
   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 =  49.0848 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.615 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    :  6.514E+007
      Log Koc:  7.814 

 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 = 1.872 (BCF = 74.53)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+019  hours   (1.247E+018 days)
    Half-Life from Model Lake : 3.264E+020  hours   (1.36E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       8.82e-010       5.23         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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