ChemSpider 2D Image | 2-[(5-{[(4-Methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide | C18H20N6OS

2-[(5-{[(4-Methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide

  • Molecular FormulaC18H20N6OS
  • Average mass368.456 Da
  • Monoisotopic mass368.141937 Da
  • ChemSpider ID8627094

More details:

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

2-[(5-{[(4-Methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazid [German] [ACD/IUPAC Name]
2-[(5-{[(4-Methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide [ACD/IUPAC Name]
2-[(5-{[(4-Méthylphényl)amino]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]acétohydrazide [French] [ACD/IUPAC Name]
680594-42-7 [RN]
Acetic acid, 2-[[5-[[(4-methylphenyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, hydrazide [ACD/Index Name]
2-((4-Phenyl-5-((p-tolylamino)methyl)-4H-1,2,4-triazol-3-yl)thio)acetohydrazide
2-[(5-([(4-METHYLPHENYL)AMINO]METHYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO]ACETOHYDRAZIDE
2-[(5-{[(4-methylphenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetohydrazide
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
acetic acid, [[5-[[(4-methylphenyl)amino]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio], hydrazide
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    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: 1.687
    Molar Refractivity: 104.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.40
    ACD/KOC (pH 5.5): 198.35
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 199.39
    Polar Surface Area: 123 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 274.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-013  (Modified Grain method)
    Subcooled liquid VP: 1.21E-010 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):  322.2
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -21.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5211
   Biowin2 (Non-Linear Model)     :   0.1475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1971  (months      )
   Biowin4 (Primary Survey Model) :   3.1441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4355
 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):  1.61E-008 Pa (1.21E-010 mm Hg)
  Log Koa (Koawin est  ): 22.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  186 
       Octanol/air (Koa) model:  1.98E+010 
   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 =  75.5660 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 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    :  4.439E+005
      Log Koc:  5.647 

 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 = 0.357 (BCF = 2.273)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+020  hours   (6.595E+018 days)
    Half-Life from Model Lake : 1.727E+021  hours   (7.195E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.71e-013       3.4          1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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