ChemSpider 2D Image | Methyl [(5-{[(2-methoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate | C15H18N4O4S

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

  • Molecular FormulaC15H18N4O4S
  • Average mass350.393 Da
  • Monoisotopic mass350.104889 Da
  • ChemSpider ID1615562

More details:

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

[(5-{[(2-Méthoxybenzoyl)amino]méthyl}-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl [(5-{[(2-methoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
Methyl-[(5-{[(2-methoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
689749-32-4 [RN]
methyl [(5-{[(2-methoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)thio]acetate
methyl 2-((5-((2-methoxybenzamido)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetate
methyl 2-[(5-{[(2-methoxyphenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
methyl 2-[[5-[[(2-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

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

ChemDiv3_008499 [DBID]
EU-0024089 [DBID]
MLS000087564 [DBID]
SMR000023786 [DBID]
ZINC02724043 [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: 1.617
    Molar Refractivity: 91.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.36
    ACD/KOC (pH 5.5): 115.83
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.36
    ACD/KOC (pH 7.4): 115.83
    Polar Surface Area: 121 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 261.4±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-011  (Modified Grain method)
    Subcooled liquid VP: 7.97E-009 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):  343.4
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3334.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.243E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -15.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0970
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.1099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0163
 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):  1.06E-006 Pa (7.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  1.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4739 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3126
      Log Koc:  3.495 

 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 = 0.431 (BCF = 2.695)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+014  hours   (4.684E+012 days)
    Half-Life from Model Lake : 1.226E+015  hours   (5.109E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.85e-008       7.91         1000       
   Water     33.5            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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