ChemSpider 2D Image | N-{2-[5-({2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide | C24H29N5O4S

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

  • Molecular FormulaC24H29N5O4S
  • Average mass483.583 Da
  • Monoisotopic mass483.194031 Da
  • ChemSpider ID2237566

More details:

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

Benzamide, N-[2-[5-[[2-[(4-ethoxyphenyl)amino]-2-oxoethyl]thio]-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl]-4-methoxy- [ACD/Index Name]
N-{2-[5-({2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-{2-[5-({2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide [ACD/IUPAC Name]
N-{2-[5-({2-[(4-Éthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-4-éthyl-4H-1,2,4-triazol-3-yl]éthyl}-4-méthoxybenzamide [French] [ACD/IUPAC Name]
767324-67-4 [RN]
N-(2-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-4-ethyl-4H-[1,2,4]triazol-3-yl}-ethyl)-4-methoxy-benzamide
N-[2-[4-ethyl-5-[[2-keto-2-(p-phenetidino)ethyl]thio]-1,2,4-triazol-3-yl]ethyl]-4-methoxy-benzamide
N-[2-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
N-{2-[5-({2-[(4-ethoxyphenyl)amino]-2-oxoethyl}thio)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide

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

MLS000538280 [DBID]
SMR000144320 [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: 1.615
    Molar Refractivity: 133.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.25
    ACD/KOC (pH 5.5): 1421.90
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.29
    ACD/KOC (pH 7.4): 1422.21
    Polar Surface Area: 133 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 48.1±7.0 dyne/cm
    Molar Volume: 382.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-017  (Modified Grain method)
    Subcooled liquid VP: 4.22E-014 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):  0.5731
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.465E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -17.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2561
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8310  (months      )
   Biowin4 (Primary Survey Model) :   3.6466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1261
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9636
 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):  5.63E-012 Pa (4.22E-014 mm Hg)
  Log Koa (Koawin est  ): 21.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+005 
       Octanol/air (Koa) model:  4.49E+008 
   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 =  55.8792 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 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    :  1.642E+005
      Log Koc:  5.215 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.71E+016  hours   (7.124E+014 days)
    Half-Life from Model Lake : 1.865E+017  hours   (7.772E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.9e-005        4.59         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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