ChemSpider 2D Image | 2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-(4-nitrophenyl)methylene]acetohydrazide | C24H20N6O4S

2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-(4-nitrophenyl)methylene]acetohydrazide

  • Molecular FormulaC24H20N6O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.126678 Da
  • ChemSpider ID12271416

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-(4-nitrophenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-(4-nitrophenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-{[5-(4-Méthoxyphényl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(Z)-(4-nitrophényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1Z)-(4-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N-[(1Z)-2-(4-nitrophenyl)-1-azavinyl]-2-[5-(4-methoxyphenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]acetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 134.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4300.51
ACD/KOC (pH 5.5): 13882.37
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4299.75
ACD/KOC (pH 7.4): 13879.92
Polar Surface Area: 153 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 58.6±7.0 dyne/cm
Molar Volume: 356.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-017  (Modified Grain method)
    Subcooled liquid VP: 4.26E-014 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):  0.176
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.217E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -20.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4699
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9139  (months      )
   Biowin4 (Primary Survey Model) :   3.1165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5867
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2429
 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):  5.68E-012 Pa (4.26E-014 mm Hg)
  Log Koa (Koawin est  ): 24.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+005 
       Octanol/air (Koa) model:  4.57E+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 =  33.1614 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.871 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    :  3.99E+007
      Log Koc:  7.601 

 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 = 2.269 (BCF = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+019  hours   (5.67E+017 days)
    Half-Life from Model Lake : 1.484E+020  hours   (6.185E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       2.35e-008       7.74         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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