ChemSpider 2D Image | Ethyl {[5-{[(2,4-dimethoxybenzoyl)amino]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C23H26N4O6S

Ethyl {[5-{[(2,4-dimethoxybenzoyl)amino]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC23H26N4O6S
  • Average mass486.541 Da
  • Monoisotopic mass486.157318 Da
  • ChemSpider ID2496746

More details:

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

{[5-{[(2,4-Diméthoxybenzoyl)amino]méthyl}-4-(4-méthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl {[5-{[(2,4-dimethoxybenzoyl)amino]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Ethyl-{[5-{[(2,4-dimethoxybenzoyl)amino]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
689750-66-1 [RN]
ethyl {[5-{[(2,4-dimethoxybenzoyl)amino]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
ethyl 2-((5-((2,4-dimethoxybenzamido)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
ethyl 2-[(5-{[(2,4-dimethoxyphenyl)formamido]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
ethyl 2-[[5-[[(2,4-dimethoxybenzoyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

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

MLS000087575 [DBID]
SMR000023797 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.604
    Molar Refractivity: 128.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.82
    ACD/KOC (pH 5.5): 1089.18
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.82
    ACD/KOC (pH 7.4): 1089.19
    Polar Surface Area: 139 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 373.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-012 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):  1.232
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -21.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2960
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.8115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4230
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0325
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (Koawin est  ): 24.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  1.7E+012 
   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 = 215.7383 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  2.995E+005
      Log Koc:  5.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.587E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.055  days   
  Kb Half-Life at pH 7:      50.545  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.870 (BCF = 74.16)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+020  hours   (6.97E+018 days)
    Half-Life from Model Lake : 1.825E+021  hours   (7.604E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       3.54e-011       1.19         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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