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

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

  • Molecular FormulaC24H28N6O3S
  • Average mass480.582 Da
  • Monoisotopic mass480.194366 Da
  • ChemSpider ID12942904

More details:

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

3-Methyl-N-({4-methyl-5-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamid [German] [ACD/IUPAC Name]
3-Methyl-N-({4-methyl-5-[(2-{[4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide [ACD/IUPAC Name]
3-Méthyl-N-({4-méthyl-5-[(2-{[4-(4-morpholinyl)phényl]amino}-2-oxoéthyl)sulfanyl]-4H-1,2,4-triazol-3-yl}méthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-methyl-N-[[4-methyl-5-[[2-[[4-(4-morpholinyl)phenyl]amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
3-methyl-N-({4-methyl-5-[({[4-(morpholin-4-yl)phenyl]carbamoyl}methyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)benzamide
3-methyl-N-({4-methyl-5-[({[4-(morpholin-4-yl)phenyl]carbamoyl}methyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
3-methyl-N-({4-methyl-5-[(2-{[4-(morpholin-4-yl)phenyl]amino}-2-oxoethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
3-methyl-N-[[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
3-methyl-N-{[4-methyl-5-({2-[4-(4-morpholinyl)anilino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
892703-71-8 [RN]

    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: 2.02
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 10.97
    ACD/KOC (pH 5.5): 144.89
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.58
    ACD/KOC (pH 7.4): 390.73
    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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  7.674
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.979E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -19.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4411
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6904  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3675
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3080
 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):  2.56E-012 Pa (1.92E-014 mm Hg)
  Log Koa (Koawin est  ): 21.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  1.52E+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 = 168.8287 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 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    :  9.266E+004
      Log Koc:  4.967 

 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 = 1.188 (BCF = 15.42)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+018  hours   (4.818E+016 days)
    Half-Life from Model Lake : 1.261E+019  hours   (5.256E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       4.09e-007       1.52         1000       
   Water     13.1            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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