ChemSpider 2D Image | N-({5-[(2-Anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(4-methoxyphenyl)acetamide | C21H23N5O3S

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

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1098549

More details:

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

Benzeneacetamide, 4-methoxy-N-[[4-methyl-5-[[2-oxo-2-(phenylamino)ethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
N-({5-[(2-Anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-({5-[(2-Anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-({5-[(2-Anilino-2-oxoéthyl)sulfanyl]-4-méthyl-4H-1,2,4-triazol-3-yl}méthyl)-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-methoxyphenyl)-N-[(4-methyl-5-{[2-oxo-2-(phenylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
2-[(5-{[2-(4-methoxyphenyl)acetamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
692771-27-0 [RN]
N-({5-[(2-anilino-2-oxoethyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-(4-methoxyphenyl)acetamide
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide

    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: 1.641
    Molar Refractivity: 118.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.93
    ACD/KOC (pH 5.5): 415.23
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.93
    ACD/KOC (pH 7.4): 415.25
    Polar Surface Area: 123 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 328.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-016  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  41.41
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -17.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2799
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0395  (months      )
   Biowin4 (Primary Survey Model) :   3.6582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0246
 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):  1.01E-010 Pa (7.59E-013 mm Hg)
  Log Koa (Koawin est  ): 19.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E+004 
       Octanol/air (Koa) model:  2.7E+006 
   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 =  55.1746 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.326 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    :  1.552E+005
      Log Koc:  5.191 

 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 = 0.842 (BCF = 6.949)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.44E+015  hours   (2.267E+014 days)
    Half-Life from Model Lake : 5.935E+016  hours   (2.473E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       4.1e-006        4.65         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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