ChemSpider 2D Image | Methyl {[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate | C15H19N3O5S

Methyl {[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

  • Molecular FormulaC15H19N3O5S
  • Average mass353.393 Da
  • Monoisotopic mass353.104553 Da
  • ChemSpider ID888180

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

{[4-Méthyl-5-(3,4,5-triméthoxyphényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl {[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
Methyl-{[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
[4-Methyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid methyl ester
112632-96-9 [RN]
496777-08-3 [RN]
methyl {[4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
methyl 2-((4-methyl-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
methyl 2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00702410 [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: 521.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±32.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 89.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 19.24
    ACD/KOC (pH 5.5): 288.96
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.24
    ACD/KOC (pH 7.4): 288.96
    Polar Surface Area: 110 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 270.7±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  191.6
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.101E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -11.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1492
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6581
   Biowin6 (MITI Non-Linear Model):   0.3786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9793
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  9.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1008 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.476E+004
      Log Koc:  4.169 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.680E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.774  days   
  Kb Half-Life at pH 7:      47.740  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.643 (BCF = 4.391)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+010  hours   (1.274E+009 days)
    Half-Life from Model Lake : 3.335E+011  hours   (1.39E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       2.26e-006       1.25         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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