ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-[(4-methyl-5-{[2-(1-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide | C24H25N5O3S

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

  • Molecular FormulaC24H25N5O3S
  • Average mass463.552 Da
  • Monoisotopic mass463.167816 Da
  • ChemSpider ID17532975

More details:

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

2-(4-Methoxyphenyl)-N-[(4-methyl-5-{[2-(1-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-[(4-methyl-5-{[2-(1-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-[(4-méthyl-5-{[2-(1-méthyl-1H-indol-3-yl)-2-oxoéthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-methoxy-N-[[4-methyl-5-[[2-(1-methyl-1H-indol-3-yl)-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-N-[(4-methyl-5-{[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]acetamide
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(1-methylindol-3-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
924971-94-8 [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: 1.660
    Molar Refractivity: 130.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 100.24
    ACD/KOC (pH 5.5): 941.75
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.24
    ACD/KOC (pH 7.4): 941.78
    Polar Surface Area: 116 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 353.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-016  (Modified Grain method)
    Subcooled liquid VP: 7.76E-013 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):  2.328
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -19.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9304
   Biowin2 (Non-Linear Model)     :   0.8161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   3.3707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2141
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1464
 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):  1.03E-010 Pa (7.76E-013 mm Hg)
  Log Koa (Koawin est  ): 22.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+004 
       Octanol/air (Koa) model:  1.19E+010 
   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 = 183.2791 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 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    :  1.912E+006
      Log Koc:  6.282 

 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 = 0.913 (BCF = 8.182)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+018  hours   (6.734E+016 days)
    Half-Life from Model Lake : 1.763E+019  hours   (7.346E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       9.68e-009       1.4          1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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