ChemSpider 2D Image | 2-[(5-Anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide | C24H23N5OS

2-[(5-Anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide

  • Molecular FormulaC24H23N5OS
  • Average mass429.537 Da
  • Monoisotopic mass429.162323 Da
  • ChemSpider ID1112760

More details:

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

2-[(5-Anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Anilino-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Anilino-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-éthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(4-ethylphenyl)-2-[[4-phenyl-5-(phenylamino)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(4-ethylphenyl)-2-{[4-phenyl-5-(phenylamino)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
2-[(5-ANILINO-4-PHENYL-1,2,4-TRIAZOL-3-YL)SULFANYL]-N-(4-ETHYLPHENYL)ACETAMIDE
2-[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(4-ethylphenyl)acetamide
345990-19-4 [RN]
MFCD01899679
N-(4-ethylphenyl)-2-[4-phenyl-5-(phenylamino)(1,2,4-triazol-3-ylthio)]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.661
    Molar Refractivity: 127.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7281.10
    ACD/KOC (pH 5.5): 20235.49
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7283.28
    ACD/KOC (pH 7.4): 20241.56
    Polar Surface Area: 97 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 345.2±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-015  (Modified Grain method)
    Subcooled liquid VP: 4.8E-012 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):  0.01635
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -18.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.8663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0299  (months      )
   Biowin4 (Primary Survey Model) :   3.2663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4876
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0846
 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):  6.4E-010 Pa (4.8E-012 mm Hg)
  Log Koa (Koawin est  ): 24.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E+003 
       Octanol/air (Koa) model:  1.42E+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 = 171.7346 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 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    :  1.35E+007
      Log Koc:  7.130 

 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 = 3.888 (BCF = 7723)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.135E+017  hours   (1.306E+016 days)
    Half-Life from Model Lake : 3.421E+018  hours   (1.425E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       3.8e-009        1.49         1000       
   Water     2.49            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  46.5            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

    Click to predict properties on the Chemicalize site


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