ChemSpider 2D Image | MFCD02077308 | C24H22N6O2S

MFCD02077308

  • Molecular FormulaC24H22N6O2S
  • Average mass458.535 Da
  • Monoisotopic mass458.152496 Da
  • ChemSpider ID4832753

  • 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'-[(1E)-1-(4-pyridinyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E)-1-(4-pyridinyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-{[5-(4-Méthoxyphényl)-4-phényl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E)-1-(4-pyridinyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1-(4-pyridinyl)ethylidene]acetohydrazide
Acetic acid, 2-[[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(1E)-1-(4-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
MFCD02077308
[5-(4-Methoxy-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid (1-pyridin-4-yl-ethylidene)-hydrazide
2-([5-(4-METHOXYPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)-N'-[(E)-1-(4-PYRIDINYL)ETHYLIDENE]ACETOHYDRAZIDE
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-pyridin-4-ylethylideneamino]acetamide
2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
More...

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

BAS 01809986 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.664
    Molar Refractivity: 131.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 423.89
    ACD/KOC (pH 5.5): 2638.99
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 426.45
    ACD/KOC (pH 7.4): 2654.91
    Polar Surface Area: 120 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 355.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-016  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  0.4972
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.603 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]:  6.371E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -20.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.776
      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)    :  -0.3332
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4996
 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):  7.49E-011 Pa (5.62E-013 mm Hg)
  Log Koa (Koawin est  ): 24.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+004 
       Octanol/air (Koa) model:  1.47E+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 =  31.6257 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.058 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    :  5.72E+007
      Log Koc:  7.757 

 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 = 2.386 (BCF = 243.2)
       log Kow used: 4.01 (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:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       6.86e-010       8.12         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement