ChemSpider 2D Image | 5-[1-(Ethylsulfonyl)-3-piperidinyl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | C17H24N4O2S2

5-[1-(Ethylsulfonyl)-3-piperidinyl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

  • Molecular FormulaC17H24N4O2S2
  • Average mass380.528 Da
  • Monoisotopic mass380.134064 Da
  • ChemSpider ID12919499

More details:

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

3H-1,2,4-Triazole-3-thione, 5-[1-(ethylsulfonyl)-3-piperidinyl]-2,4-dihydro-4-[(4-methylphenyl)methyl]- [ACD/Index Name]
5-[1-(Ethylsulfonyl)-3-piperidinyl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-[1-(Ethylsulfonyl)-3-piperidinyl]-4-(4-methylbenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-[1-(Éthylsulfonyl)-3-pipéridinyl]-4-(4-méthylbenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
3-(1-ethylsulfonylpiperidin-3-yl)-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
5-(1-(Ethylsulfonyl)piperidin-3-yl)-4-(4-methylbenzyl)-4H-1,2,4-triazole-3-thiol
5-(1-Ethanesulfonyl-piperidin-3-yl)-4-(4-methyl-benzyl)-4H-[1,2,4]triazole-3-thiol
5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[(4-methylphenyl)methyl]-4H-1,2,4-triazole-3-thiol
5-[1-(Ethylsulfonyl)piperidin-3-yl]-4-(4-methylbenzyl)-4H-1,2,4-triazole-3-thiol
932875-72-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08569905 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.3±32.9 °C
    Index of Refraction: 1.668
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 7.32
    ACD/KOC (pH 5.5): 73.61
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.40
    Polar Surface Area: 115 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 278.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-008 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):  2.164
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.089E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6757
   Biowin2 (Non-Linear Model)     :   0.2243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.1617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2823
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5397
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 12.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  0.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9532 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.368E+005
      Log Koc:  5.804 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.942E+007  hours   (8.093E+005 days)
    Half-Life from Model Lake : 2.119E+008  hours   (8.829E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0256          6.12         1000       
   Water     9.5             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

    Click to predict properties on the Chemicalize site


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