ChemSpider 2D Image | 4-Benzyl-2-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C26H29N5OS2

4-Benzyl-2-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC26H29N5OS2
  • Average mass491.671 Da
  • Monoisotopic mass491.181366 Da
  • ChemSpider ID1592225

More details:

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

3H-1,2,4-Triazole-3-thione, 2-[[4-(2-ethoxyphenyl)-1-piperazinyl]methyl]-2,4-dihydro-4-(phenylmethyl)-5-(2-thienyl)- [ACD/Index Name]
4-Benzyl-2-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-Benzyl-2-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-Benzyl-2-{[4-(2-éthoxyphényl)-1-pipérazinyl]méthyl}-5-(2-thiényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 144.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 29.97
ACD/KOC (pH 5.5): 162.22
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 536.32
ACD/KOC (pH 7.4): 2902.61
Polar Surface Area: 95 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 384.8±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-015  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.0009256
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.1571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3773
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1454
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 18.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  1.24E+006 
   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 = 422.9893 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.206 Min
   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    :  1.005E+006
      Log Koc:  6.002 

 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 = 4.657 (BCF = 4.544e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.944E+010  hours   (1.227E+009 days)
    Half-Life from Model Lake : 3.211E+011  hours   (1.338E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.00242         0.607        1000       
   Water     0.833           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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