ChemSpider 2D Image | 3-[(4-Methoxybenzyl)sulfanyl]-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole | C23H21N3O2S

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

  • Molecular FormulaC23H21N3O2S
  • Average mass403.497 Da
  • Monoisotopic mass403.135437 Da
  • ChemSpider ID891320

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

3-[(4-Methoxybenzyl)sulfanyl]-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Methoxybenzyl)sulfanyl]-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Méthoxybenzyl)sulfanyl]-5-(phénoxyméthyl)-4-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[(4-methoxyphenyl)methyl]thio]-5-(phenoxymethyl)-4-phenyl- [ACD/Index Name]
3-[(4-methoxybenzyl)thio]-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
3-[(4-methoxyphenyl)methylsulfanyl]-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
3-{[(4-methoxyphenyl)methyl]sulfanyl}-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
312317-85-4 [RN]
4-methoxy-1-{[4-phenyl-5-(phenoxymethyl)(1,2,4-triazol-3-ylthio)]methyl}benzene
AC1LK4AP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1854/0078056 [DBID]
AG-205/12145046 [DBID]
ZINC00707393 [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: 620.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.8±34.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 118.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8573.74
    ACD/KOC (pH 5.5): 22748.37
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8573.94
    ACD/KOC (pH 7.4): 22748.95
    Polar Surface Area: 74 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 335.4±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.03782
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -12.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.4296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0937
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1982
 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):  3.56E-007 Pa (2.67E-009 mm Hg)
  Log Koa (Koawin est  ): 18.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43 
       Octanol/air (Koa) model:  8.53E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0023 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.059E+006
      Log Koc:  6.957 

 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 = 3.706 (BCF = 5082)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.187E+011  hours   (1.328E+010 days)
    Half-Life from Model Lake : 3.477E+012  hours   (1.449E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       5.43e-006       3.95         1000       
   Water     3.21            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

    Click to predict properties on the Chemicalize site


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