ChemSpider 2D Image | 3-[(4-Chlorophenoxy)methyl]-5-[(2,5-dimethylbenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazole | C20H22ClN3OS

3-[(4-Chlorophenoxy)methyl]-5-[(2,5-dimethylbenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazole

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID1537208

More details:

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

3-[(4-Chlorophenoxy)methyl]-5-[(2,5-dimethylbenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Chlorophénoxy)méthyl]-5-[(2,5-diméthylbenzyl)sulfanyl]-4-éthyl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-[(4-Chlorphenoxy)methyl]-5-[(2,5-dimethylbenzyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[(4-chlorophenoxy)methyl]-5-[[(2,5-dimethylphenyl)methyl]thio]-4-ethyl- [ACD/Index Name]
1-({5-[(2,5-dimethylphenyl)methylthio]-4-ethyl(1,2,4-triazol-3-yl)}methoxy)-4-chlorobenzene
3-(4-Chloro-phenoxymethyl)-5-(2,5-dimethyl-benzylsulfanyl)-4-ethyl-4H-[1,2,4]triazole
3-(4-chlorophenoxymethyl)-5-{[(2,5-dimethylphenyl)methyl]sulfanyl}-4-ethyl-4H-1,2,4-triazole
3-[(4-chlorophenoxy)methyl]-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
848921-51-7 [RN]

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

ZINC02442542 [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: 575.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 302.0±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 110.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 10915.80
    ACD/KOC (pH 5.5): 27040.93
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10916.44
    ACD/KOC (pH 7.4): 27042.53
    Polar Surface Area: 65 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 316.8±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-010  (Modified Grain method)
    Subcooled liquid VP: 4.91E-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):  0.007542
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0099565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.2473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9275  (months      )
   Biowin4 (Primary Survey Model) :   3.0628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1617
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8680
 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):  6.55E-006 Pa (4.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  61.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2397 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.573E+006
      Log Koc:  6.660 

 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 = 4.424 (BCF = 2.655e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.627E+006  hours   (1.094E+005 days)
    Half-Life from Model Lake : 2.866E+007  hours   (1.194E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0172          7.08         1000       
   Water     1.55            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

    Click to predict properties on the Chemicalize site


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