ChemSpider 2D Image | Methyl 4-{[(5-{[(2,4-dichlorobenzyl)sulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate | C20H19Cl2N3O3S2

Methyl 4-{[(5-{[(2,4-dichlorobenzyl)sulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate

  • Molecular FormulaC20H19Cl2N3O3S2
  • Average mass484.419 Da
  • Monoisotopic mass483.024475 Da
  • ChemSpider ID1224573

More details:

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

4-{[(5-{[(2,4-Dichlorobenzyl)sulfinyl]méthyl}-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[5-[[[(2,4-dichlorophenyl)methyl]sulfinyl]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[(5-{[(2,4-dichlorobenzyl)sulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[(5-{[(2,4-dichlorbenzyl)sulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoat [German] [ACD/IUPAC Name]
344272-17-9 [RN]
methyl 4-{[(5-{[(2,4-dichlorobenzyl)sulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylate
methyl 4-{[(5-{[(2,4-dichlorophenyl)methanesulfinyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
METHYL-4-(((5-(((2,4-DICHLOROBENZYL)SULFINYL)METHYL)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)METHYL)BENZENECARBOXYLATE
MFCD00244449 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 726.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±3.0 kJ/mol
    Flash Point: 392.9±35.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 124.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 726.51
    ACD/KOC (pH 5.5): 3887.54
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 726.53
    ACD/KOC (pH 7.4): 3887.63
    Polar Surface Area: 119 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 333.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-013  (Modified Grain method)
    Subcooled liquid VP: 8.92E-011 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):  0.3737
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.366E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -15.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3263
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8557  (months      )
   Biowin4 (Primary Survey Model) :   3.0471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4817
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6458
 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):  1.19E-008 Pa (8.92E-011 mm Hg)
  Log Koa (Koawin est  ): 19.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  252 
       Octanol/air (Koa) model:  3.36E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0414 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.132E+006
      Log Koc:  6.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.349 (BCF = 223.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.906E+013  hours   (3.294E+012 days)
    Half-Life from Model Lake : 8.624E+014  hours   (3.593E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       1.33e-006       3.02         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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