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

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

  • Molecular FormulaC19H21N3S2
  • Average mass355.520 Da
  • Monoisotopic mass355.117676 Da
  • ChemSpider ID13050191

More details:

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

3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-[[[(2-methylphenyl)methyl]thio]methyl]-4-(1-phenylethyl)- [ACD/Index Name]
4H-1,2,4-triazole-3-thiol, 5-[[[(2-methylphenyl)methyl]thio]methyl]-4-(1-phenylethyl)-
5-{[(2-Methylbenzyl)sulfanyl]methyl}-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-{[(2-Methylbenzyl)sulfanyl]methyl}-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-{[(2-Méthylbenzyl)sulfanyl]méthyl}-4-(1-phényléthyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-(2-Methyl-benzylsulfanylmethyl)-4-(1-phenyl-ethyl)-4H-[1,2,4]triazole-3-thiol
5-{[(2-methylbenzyl)sulfanyl]methyl}-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol
5-{[(2-methylbenzyl)thio]methyl}-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol
5-{[(2-methylphenyl)methylthio]methyl}-4-(phenylethyl)-1,2,4-triazole-3-thiol
MFCD04058462

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.6±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: 5.67
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 556.73
ACD/KOC (pH 5.5): 1690.99
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 28.99
ACD/KOC (pH 7.4): 88.07
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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.36E-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):  0.117
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.958E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -7.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3508
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2375
 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):  1.25E-005 Pa (9.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  5.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4412 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.695E+006
      Log Koc:  6.826 

 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 = 3.529 (BCF = 3383)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.11E+006  hours   (1.296E+005 days)
    Half-Life from Model Lake : 3.392E+007  hours   (1.414E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.0205          8.72         1000       
   Water     5.69            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  35.7            8.1e+003     0          
     Persistence Time: 2.62e+003 hr

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