ChemSpider 2D Image | benzoic acid, 4-[[2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, methyl ester | C14H16N4O3S

benzoic acid, 4-[[2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, methyl ester

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID820178

More details:

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

benzoic acid, 4-[[2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl]amino]-, methyl ester
4-[2-(5-Ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
674357-72-3 [RN]
methyl 4-({[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
methyl 4-({[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
methyl 4-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
methyl 4-[2-(5-ethyl-4H-1,2,4-triazol-3-ylthio)acetylamino]benzoate

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

A3411/0144677 [DBID]
BAS 07779025 [DBID]
ZINC00539976 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.81
    ACD/KOC (pH 5.5): 215.89
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.24
    ACD/KOC (pH 7.4): 206.35
    Polar Surface Area: 122 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 69.5±5.0 dyne/cm
    Molar Volume: 234.9±5.0 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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  215
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2651.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.765E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0340
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.0713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1966
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8719 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2355
      Log Koc:  3.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.776 (BCF = 5.969)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.977E+013  hours   (1.24E+012 days)
    Half-Life from Model Lake : 3.248E+014  hours   (1.353E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.99e-007       23.6         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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