ChemSpider 2D Image | Ethyl 4-{[3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1-piperazinecarboxylate | C24H29N5O4S

Ethyl 4-{[3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1-piperazinecarboxylate

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID894873

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

1-Piperazinecarboxylic acid, 4-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-4-phenyl-5-thioxo-1H-1,2,4-triazol-1-yl]methyl]-, ethyl ester [ACD/Index Name]
4-{[3-(3,4-Diméthoxyphényl)-4-phényl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]méthyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
311797-01-0 [RN]
4-[3-(3,4-Dimethoxy-phenyl)-4-phenyl-5-thioxo-4,5-dihydro-[1,2,4]triazol-1-ylmethyl]-piperazine-1-carboxylic acid ethyl ester
AC1LKEQE
AGN-PC-0JZQMV
AKOS001733547
ethyl 4-((3-(3,4-dimethoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl)piperazine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1570/0068464 [DBID]
AG-205/37047216 [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: 584.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.4±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 38.63
    ACD/KOC (pH 5.5): 463.84
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.24
    ACD/KOC (pH 7.4): 507.13
    Polar Surface Area: 102 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 375.2±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) =  5.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  623.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  270.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.68E-014  (Modified Grain method)
        Subcooled liquid VP: 1.82E-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):  0.02608
           log Kow used: 5.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.082914 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.10E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.979E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.32  (KowWin est)
      Log Kaw used:  -13.897  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.217
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9937
       Biowin2 (Non-Linear Model)     :   0.9805
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6806  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.4202  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0930
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6627
     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):  2.43E-009 Pa (1.82E-011 mm Hg)
      Log Koa (Koawin est  ): 19.217
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E+003 
           Octanol/air (Koa) model:  4.05E+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 = 381.9272 E-12 cm3/molecule-sec
          Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.164 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    :  2.319E+004
          Log Koc:  4.365 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
      Kb Half-Life at pH 8: 8.519E+012  years  
      Kb Half-Life at pH 7: 8.519E+013  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.397 (BCF = 2493)
           log Kow used: 5.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.153E+012  hours   (1.731E+011 days)
        Half-Life from Model Lake : 4.531E+013  hours   (1.888E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              85.54  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.82  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       3.7e-005        0.672        1000       
       Water     2.32            4.32e+003    1000       
       Soil      75.3            8.64e+003    1000       
       Sediment  22.4            3.89e+004    0          
         Persistence Time: 1.04e+004 hr
    
    
    
    
                        

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