ChemSpider 2D Image | 3-[(4-Methoxybenzyl)sulfanyl]-4,5-diphenyl-4H-1,2,4-triazole | C22H19N3OS

3-[(4-Methoxybenzyl)sulfanyl]-4,5-diphenyl-4H-1,2,4-triazole

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID894863

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

3-[(4-Methoxybenzyl)sulfanyl]-4,5-diphenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Methoxybenzyl)sulfanyl]-4,5-diphenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Méthoxybenzyl)sulfanyl]-4,5-diphényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[(4-methoxyphenyl)methyl]thio]-4,5-diphenyl- [ACD/Index Name]
1-[(4,5-diphenyl(1,2,4-triazol-3-ylthio))methyl]-4-methoxybenzene
3-[(4-methoxybenzyl)thio]-4,5-diphenyl-4H-1,2,4-triazole
3-[(4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
3-{[(4-methoxyphenyl)methyl]sulfanyl}-4,5-diphenyl-4H-1,2,4-triazole
339012-87-2 [RN]
4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/37047109 [DBID]
ZINC00714701 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.6±30.7 °C
    Index of Refraction: 1.641
    Molar Refractivity: 112.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8991.89
    ACD/KOC (pH 5.5): 23537.12
    ACD/LogD (pH 7.4): 5.51
    ACD/BCF (pH 7.4): 8992.11
    ACD/KOC (pH 7.4): 23537.71
    Polar Surface Area: 65 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 312.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.7E-009 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):  0.06078
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.603E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1440
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 17.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  5.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1882 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+007
      Log Koc:  7.077 

 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 = 3.687 (BCF = 4864)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.905E+010  hours   (7.937E+008 days)
    Half-Life from Model Lake : 2.078E+011  hours   (8.658E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       7.64e-005       6.23         1000       
   Water     4.45            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  40.9            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

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