ChemSpider 2D Image | 4H-1,2,4-triazole-3-thiol, 4-(4-ethylphenyl)-5-[[[(2-methylphenyl)methyl]thio]methyl]- | C19H21N3S2

4H-1,2,4-triazole-3-thiol, 4-(4-ethylphenyl)-5-[[[(2-methylphenyl)methyl]thio]methyl]-

  • Molecular FormulaC19H21N3S2
  • Average mass355.520 Da
  • Monoisotopic mass355.117676 Da
  • ChemSpider ID13050200

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(4-ethylphenyl)-2,4-dihydro-5-[[[(2-methylphenyl)methyl]thio]methyl]- [ACD/Index Name]
4-(4-Ethylphenyl)-5-{[(2-methylbenzyl)sulfanyl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
4-(4-Ethylphenyl)-5-{[(2-methylbenzyl)sulfanyl]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
4-(4-Éthylphényl)-5-{[(2-méthylbenzyl)sulfanyl]méthyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
4H-1,2,4-triazole-3-thiol, 4-(4-ethylphenyl)-5-[[[(2-methylphenyl)methyl]thio]methyl]-
4-(4-ethylphenyl)-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
4-(4-Ethyl-phenyl)-5-(2-methyl-benzylsulfanylmethyl)-4H-[1,2,4]triazole-3-thiol
4-(4-ethylphenyl)-5-{[(2-methylbenzyl)sulfanyl]methyl}-4H-1,2,4-triazole-3-thiol
4-(4-ethylphenyl)-5-{[(2-methylbenzyl)thio]methyl}-4H-1,2,4-triazole-3-thiol
4-(4-ethylphenyl)-5-{[(2-methylphenyl)methylthio]methyl}-1,2,4-triazole-3-thiol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.2±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.68
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 1734.11
    ACD/KOC (pH 5.5): 3856.18
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 69.34
    ACD/KOC (pH 7.4): 154.20
    Polar Surface Area: 95 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 294.6±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  0.09062
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -10.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.2920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1977  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4050
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5152
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 16.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  3.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9361 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.87E+006
      Log Koc:  6.837 

 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 = 3.629 (BCF = 4258)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+009  hours   (5.562E+007 days)
    Half-Life from Model Lake : 1.456E+010  hours   (6.068E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.000118        9.19         1000       
   Water     4.83            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  38.6            8.1e+003     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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