ChemSpider 2D Image | 2-{[4-Ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylphenyl)acetamide | C23H27N5O3S

2-{[4-Ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylphenyl)acetamide

  • Molecular FormulaC23H27N5O3S
  • Average mass453.557 Da
  • Monoisotopic mass453.183472 Da
  • ChemSpider ID881091

More details:

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

2-{[4-Ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-Ethyl-5-({[(4-methoxyphenyl)acetyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Éthyl-5-({[2-(4-méthoxyphényl)acétyl]amino}méthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[[4-ethyl-5-[[2-[(2-methylphenyl)amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]-4-methoxy- [ACD/Index Name]
2-(4-Ethyl-5-{[2-(4-methoxy-phenyl)-acetylamino]-methyl}-4H-[1,2,4]triazol-3-ylsulfanyl)-N-o-tolyl-acetamide
665017-04-9 [RN]
N-[[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
QPRRFHALJBVYJU-UHFFFAOYSA-N

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

AN-698/41761797 [DBID]
ZINC00686709 [DBID]

    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: 1.627
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 74.11
    ACD/KOC (pH 5.5): 758.66
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 74.11
    ACD/KOC (pH 7.4): 758.72
    Polar Surface Area: 123 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 359.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  10.84
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.322E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1932
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8806  (months      )
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0933
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4932
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 19.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  5.58E+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 =  59.0803 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 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    :  4.96E+005
      Log Koc:  5.695 

 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 = 1.208 (BCF = 16.13)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+015  hours   (1.599E+014 days)
    Half-Life from Model Lake : 4.185E+016  hours   (1.744E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.15e-005       4.34         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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