ChemSpider 2D Image | 4-Ethyl-3-[(4-methylphenoxy)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazole | C23H29N3OS

4-Ethyl-3-[(4-methylphenoxy)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazole

  • Molecular FormulaC23H29N3OS
  • Average mass395.561 Da
  • Monoisotopic mass395.203125 Da
  • ChemSpider ID1539829

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

4-Ethyl-3-[(4-methylphenoxy)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Ethyl-3-[(4-methylphenoxy)methyl]-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Éthyl-3-[(4-méthylphénoxy)méthyl]-5-{[4-(2-méthyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-4-ethyl-5-[(4-methylphenoxy)methyl]- [ACD/Index Name]
1-[(5-{[4-(tert-butyl)phenyl]methylthio}-4-ethyl(1,2,4-triazol-3-yl))methoxy]-4-methylbenzene
3-[(4-tert-butylbenzyl)sulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazole
3-[(4-tert-butylphenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
3-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-ethyl-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole
848994-77-4 [RN]
AC1M1700
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02447392 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 567.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.2±32.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 119.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.75
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19619.65
    ACD/KOC (pH 5.5): 41142.01
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19621.13
    ACD/KOC (pH 7.4): 41145.13
    Polar Surface Area: 65 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 359.4±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  0.00165
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5619
   Biowin2 (Non-Linear Model)     :   0.1815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9799  (months      )
   Biowin4 (Primary Survey Model) :   3.1322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7623
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 14.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9951 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+007
      Log Koc:  7.086 

 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 = 4.300 (BCF = 1.994e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.377E+005  hours   (3.491E+004 days)
    Half-Life from Model Lake : 9.139E+006  hours   (3.808E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0293          5.46         1000       
   Water     1.36            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

    Click to predict properties on the Chemicalize site


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