ChemSpider 2D Image | N-{1-[5-({2-[(2-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide | C21H23N5O3S

N-{1-[5-({2-[(2-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID2216455

More details:

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

Benzamide, N-[1-[5-[[2-[(2-methoxyphenyl)amino]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]ethyl]- [ACD/Index Name]
N-{1-[5-({2-[(2-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamid [German] [ACD/IUPAC Name]
N-{1-[5-({2-[(2-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide [ACD/IUPAC Name]
N-{1-[5-({2-[(2-Méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]éthyl}benzamide [French] [ACD/IUPAC Name]
693811-79-9 [RN]
N-[1-(5-{[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
N-[1-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
N-{1-[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide
N-{1-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}benzamide

    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: 1.641
    Molar Refractivity: 118.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.49
    ACD/KOC (pH 5.5): 447.84
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.49
    ACD/KOC (pH 7.4): 447.91
    Polar Surface Area: 123 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 327.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  37.78
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -16.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2253
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1143  (months      )
   Biowin4 (Primary Survey Model) :   3.7267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0096
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9420
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  9.33E+005 
   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 =  33.1774 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.869 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    :  5.924E+004
      Log Koc:  4.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.878 (BCF = 7.548)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+015  hours   (6.97E+013 days)
    Half-Life from Model Lake : 1.825E+016  hours   (7.603E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.29e-006       7.74         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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