ChemSpider 2D Image | ethanone, 2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)- | C21H21ClN4OS

ethanone, 2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)-

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID1040882

More details:

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

ethanone, 2-[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-1-(1-piperidinyl)-
1-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)piperidine
1-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)piperidine
2-[[5-(4-CHLOROPHENYL)-4-PHENYL-1,2,4-TRIAZOL-3-YL]SULFANYL]-1-PIPERIDIN-1-YLETHANONE
2-[5-(4-chlorophenyl)-4-phenyl(1,2,4-triazol-3-ylthio)]-1-piperidylethan-1-one
2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(piperidin-1-yl)ethanone
93300-35-7 [RN]
MFCD01797400
piperidine, 1-[[[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetyl]-

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

A2057/0086506 [DBID]
ZINC01025114 [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: 633.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.6±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2208.42
    ACD/KOC (pH 5.5): 8615.68
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2208.44
    ACD/KOC (pH 7.4): 8615.74
    Polar Surface Area: 76 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 308.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-012  (Modified Grain method)
    Subcooled liquid VP: 3.53E-010 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):  0.3021
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -15.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1615
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3488
 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):  4.71E-008 Pa (3.53E-010 mm Hg)
  Log Koa (Koawin est  ): 20.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.7 
       Octanol/air (Koa) model:  3.44E+007 
   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 =  38.5997 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.325 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    :  7.229E+006
      Log Koc:  6.859 

 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 = 2.839 (BCF = 690.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+014  hours   (7.123E+012 days)
    Half-Life from Model Lake : 1.865E+015  hours   (7.77E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.26e-007       6.65         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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