ChemSpider 2D Image | N-[2-(5-{[2-(1-Ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide | C24H24FN5O2S

N-[2-(5-{[2-(1-Ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide

  • Molecular FormulaC24H24FN5O2S
  • Average mass465.543 Da
  • Monoisotopic mass465.163483 Da
  • ChemSpider ID17533042

More details:

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

Benzamide, N-[2-[5-[[2-(1-ethyl-1H-indol-3-yl)-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]ethyl]-2-fluoro- [ACD/Index Name]
N-[2-(5-{[2-(1-Ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-[2-(5-{[2-(1-Ethyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide [ACD/IUPAC Name]
N-[2-(5-{[2-(1-Éthyl-1H-indol-3-yl)-2-oxoéthyl]sulfanyl}-4-méthyl-4H-1,2,4-triazol-3-yl)éthyl]-2-fluorobenzamide [French] [ACD/IUPAC Name]
924973-17-1 [RN]
N-[2-(5-{[2-(1-ethylindol-3-yl)-2-oxoethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
N-[2-[5-[2-(1-ethylindol-3-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

    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: 1.658
    Molar Refractivity: 129.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.60
    ACD/KOC (pH 5.5): 1804.22
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.65
    ACD/KOC (pH 7.4): 1804.54
    Polar Surface Area: 107 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 350.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  0.1775
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -17.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0124
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6119  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2438
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1855
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 22.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  2.73E+009 
   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 = 160.7717 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 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    :  3.579E+006
      Log Koc:  6.554 

 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 = 1.909 (BCF = 81.15)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.9E+016  hours   (7.915E+014 days)
    Half-Life from Model Lake : 2.072E+017  hours   (8.635E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       1.03e-007       1.6          1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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