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Search term: MF = 'C_{22}H_{26}N_{6}OS'
ChemSpider 2D Image | 2-{[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone | C22H26N6OS

2-{[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone

  • Molecular FormulaC22H26N6OS
  • Average mass422.546 Da
  • Monoisotopic mass422.188873 Da
  • ChemSpider ID878153

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

2-{[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone
2-{[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(4-Aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-{[5-(4-Aminophényl)-4-éthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phényl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethan-1-one
Ethanone, 2-[[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-1-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
2-[5-(4-Amino-phenyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-phenyl-piperazin-1-yl)-ethanone
2-{[5-(4-aminophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenylpiperazin-1-yl)ethanone
4-(4-ethyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41995500 [DBID]
ZINC00679531 [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: 696.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 374.9±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 26.55
    ACD/KOC (pH 5.5): 363.29
    ACD/LogD (pH 7.4): 2.18
    ACD/BCF (pH 7.4): 26.68
    ACD/KOC (pH 7.4): 365.17
    Polar Surface Area: 106 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 322.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-014  (Modified Grain method)
    Subcooled liquid VP: 2.84E-011 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):  11.73
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -18.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4456
   Biowin2 (Non-Linear Model)     :   0.0672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8434  (months      )
   Biowin4 (Primary Survey Model) :   3.0520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4087
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2328
 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):  3.79E-009 Pa (2.84E-011 mm Hg)
  Log Koa (Koawin est  ): 20.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  792 
       Octanol/air (Koa) model:  1.64E+008 
   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 = 252.3536 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 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    :  2.134E+006
      Log Koc:  6.329 

 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 = 1.352 (BCF = 22.51)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.038E+016  hours   (2.933E+015 days)
    Half-Life from Model Lake : 7.678E+017  hours   (3.199E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       5.42e-009       1.02         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

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