ChemSpider 2D Image | N-{[5-({1-[(3-Acetylphenyl)amino]-1-oxo-2-butanyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide | C23H24ClN5O3S

N-{[5-({1-[(3-Acetylphenyl)amino]-1-oxo-2-butanyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide

  • Molecular FormulaC23H24ClN5O3S
  • Average mass485.986 Da
  • Monoisotopic mass485.128845 Da
  • ChemSpider ID12943064

More details:

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

Benzamide, N-[[5-[[1-[[(3-acetylphenyl)amino]carbonyl]propyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]-4-chloro- [ACD/Index Name]
N-{[5-({1-[(3-Acetylphenyl)amino]-1-oxo-2-butanyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-{[5-({1-[(3-Acetylphenyl)amino]-1-oxo-2-butanyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide [ACD/IUPAC Name]
N-{[5-({1-[(3-Acétylphényl)amino]-1-oxo-2-butanyl}sulfanyl)-4-méthyl-4H-1,2,4-triazol-3-yl]méthyl}-4-chlorobenzamide [French] [ACD/IUPAC Name]
892708-00-8 [RN]
N-[[5-[1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-chlorobenzamide
N-{[5-({1-[(3-acetylanilino)carbonyl]propyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide
N-{[5-({1-[(3-acetylphenyl)amino]-1-oxobutan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide
N-{[5-({1-[(3-acetylphenyl)carbamoyl]propyl}sulfanyl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide
N-{[5-({1-[(3-acetylphenyl)carbamoyl]propyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzamide

    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: 1.652
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.10
    ACD/KOC (pH 5.5): 1533.61
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.11
    ACD/KOC (pH 7.4): 1533.66
    Polar Surface Area: 131 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 359.6±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-017  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  1.218
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -18.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7609
   Biowin2 (Non-Linear Model)     :   0.2732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7877  (months      )
   Biowin4 (Primary Survey Model) :   3.3699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3465
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2432
 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):  6.12E-012 Pa (4.59E-014 mm Hg)
  Log Koa (Koawin est  ): 21.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+005 
       Octanol/air (Koa) model:  6.14E+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 =  33.9205 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 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    :  7.124E+004
      Log Koc:  4.853 

 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 = 1.038 (BCF = 10.91)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.894E+016  hours   (2.456E+015 days)
    Half-Life from Model Lake : 6.429E+017  hours   (2.679E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       5.2e-006        7.57         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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