ChemSpider 2D Image | N-(1-{4-Methyl-5-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide | C24H28N6O3S

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

  • Molecular FormulaC24H28N6O3S
  • Average mass480.582 Da
  • Monoisotopic mass480.194366 Da
  • ChemSpider ID17532932

More details:

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

Benzamide, N-[1-[4-methyl-5-[[2-[[4-(4-morpholinyl)phenyl]amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]ethyl]- [ACD/Index Name]
N-(1-{4-Methyl-5-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamid [German] [ACD/IUPAC Name]
N-(1-{4-Methyl-5-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide [ACD/IUPAC Name]
N-(1-{4-Méthyl-5-[(2-{[4-(4-morpholinyl)phényl]amino}-2-oxoéthyl)sulfanyl]-4H-1,2,4-triazol-3-yl}éthyl)benzamide [French] [ACD/IUPAC Name]
924970-96-7 [RN]
N-(1-{4-methyl-5-[({[4-(morpholin-4-yl)phenyl]carbamoyl}methyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
N-(1-{4-methyl-5-[({[4-(morpholin-4-yl)phenyl]carbamoyl}methyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
N-(1-{4-methyl-5-[(2-{[4-(morpholin-4-yl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
N-[1-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
N-{1-[4-methyl-5-({2-[4-(4-morpholinyl)anilino]-2-oxoethyl}sulfanyl)-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: 1.668
    Molar Refractivity: 133.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 9.73
    ACD/KOC (pH 5.5): 132.86
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.32
    ACD/KOC (pH 7.4): 359.31
    Polar Surface Area: 127 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 358.7±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-017  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  9.903
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.195E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -19.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5145
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7873  (months      )
   Biowin4 (Primary Survey Model) :   3.2724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3544
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8526
 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):  3.95E-012 Pa (2.96E-014 mm Hg)
  Log Koa (Koawin est  ): 21.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+005 
       Octanol/air (Koa) model:  9.44E+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 = 172.5831 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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    :  9.459E+004
      Log Koc:  4.976 

 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 = 1.088 (BCF = 12.25)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.65E+017  hours   (4.021E+016 days)
    Half-Life from Model Lake : 1.053E+019  hours   (4.387E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       6.34e-007       1.49         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

    Click to predict properties on the Chemicalize site


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