ChemSpider 2D Image | 4-Methyl-N'-{[(5-{[(4-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide | C26H26N6O2S

4-Methyl-N'-{[(5-{[(4-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide

  • Molecular FormulaC26H26N6O2S
  • Average mass486.589 Da
  • Monoisotopic mass486.183807 Da
  • ChemSpider ID922924

More details:

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

4-Methyl-N'-{[(5-{[(4-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazid [German] [ACD/IUPAC Name]
4-Methyl-N'-{[(5-{[(4-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}benzohydrazide [ACD/IUPAC Name]
4-Méthyl-N'-{2-[(5-{[(4-méthylphényl)amino]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-[2-[[5-[[(4-methylphenyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetyl]hydrazide [ACD/Index Name]

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

AG-690/40756696 [DBID]
BAS 02138581 [DBID]
ZINC00797503 [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: 1.665
Molar Refractivity: 140.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.06
ACD/KOC (pH 5.5): 2756.24
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 450.29
ACD/KOC (pH 7.4): 2757.65
Polar Surface Area: 126 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 378.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-019  (Modified Grain method)
    Subcooled liquid VP: 3.02E-015 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):  0.5345
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -21.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5196
   Biowin2 (Non-Linear Model)     :   0.0544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8612  (months      )
   Biowin4 (Primary Survey Model) :   2.9051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1890
 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):  4.03E-013 Pa (3.02E-015 mm Hg)
  Log Koa (Koawin est  ): 25.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+006 
       Octanol/air (Koa) model:  4.34E+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 =  85.8423 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.495 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    :  5.564E+006
      Log Koc:  6.745 

 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 = 2.197 (BCF = 157.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+020  hours   (6.752E+018 days)
    Half-Life from Model Lake : 1.768E+021  hours   (7.366E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       3.21e-008       2.99         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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