ChemSpider 2D Image | 1-{[3-(4-Methoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidinecarboxamide | C22H25N5O2S

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

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID1049727

More details:

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

1-{[3-(4-Methoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[3-(4-Methoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[3-(4-Méthoxyphényl)-4-phényl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]méthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[4,5-dihydro-3-(4-methoxyphenyl)-4-phenyl-5-thioxo-1H-1,2,4-triazol-1-yl]methyl]- [ACD/Index Name]
1-[[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxamide
1-{[3-(4-methoxyphenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperidine-4-carboxamide
1-{[3-(4-methoxyphenyl)-4-phenyl-5-thioxo-1,2,4-triazolinyl]methyl}piperidine-4-carboxamide
1-{[3-(4-methoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}piperidine-4-carboxamide
296246-06-5 [RN]
MFCD01207064

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

A1683/0071829 [DBID]
ChemDiv1_025367 [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: 600.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.1±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 120.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 6.01
    ACD/KOC (pH 5.5): 78.12
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.36
    ACD/KOC (pH 7.4): 394.55
    Polar Surface Area: 106 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 53.5±7.0 dyne/cm
    Molar Volume: 317.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-015  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.2352
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -13.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8639  (months      )
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0309
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3314
 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):  6.6E-010 Pa (4.95E-012 mm Hg)
  Log Koa (Koawin est  ): 18.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  6.58E+005 
   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 = 354.4938 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.724 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    :  2.595E+004
      Log Koc:  4.414 

 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 = 2.878 (BCF = 754.9)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+012  hours   (1.231E+011 days)
    Half-Life from Model Lake : 3.222E+013  hours   (1.342E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000607        0.724        1000       
   Water     7.44            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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