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Search term: BWURSICEAUOEOH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(5-{[2-(Benzylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide | C22H25N5O2S

2-(5-{[2-(Benzylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide

  • Molecular FormulaC22H25N5O2S
  • Average mass423.531 Da
  • Monoisotopic mass423.172882 Da
  • ChemSpider ID1647372

More details:

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

2-(5-{[2-(Benzylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(5-{[2-(Benzylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-(5-{[2-(Benzylamino)-2-oxoéthyl]sulfanyl}-4-éthyl-4H-1,2,4-triazol-3-yl)-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-acetamide, 4-ethyl-N-(4-methylphenyl)-5-[[2-oxo-2-[(phenylmethyl)amino]ethyl]thio]- [ACD/Index Name]
2-(5-{[2-(benzylamino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
2-[5-(Benzylcarbamoyl-methylsulfanyl)-4-ethyl-4H-[1,2,4]triazol-3-yl]-N-p-tolyl-acetamide
2-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
701923-22-0 [RN]
N-benzyl-2-[(4-ethyl-5-{[(4-methylphenyl)carbamoyl]methyl}-1,2,4-triazol-3-yl)sulfanyl]acetamide
N-benzyl-2-[(4-ethyl-5-{[(4-methylphenyl)carbamoyl]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

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

MLS000050554 [DBID]
SMR000076514 [DBID]
ZINC02851739 [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: 1.639
    Molar Refractivity: 121.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.25
    ACD/KOC (pH 5.5): 810.28
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.25
    ACD/KOC (pH 7.4): 810.34
    Polar Surface Area: 114 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 337.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-016  (Modified Grain method)
    Subcooled liquid VP: 7.8E-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):  6.482
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.740E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -15.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2036
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1913
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4688
 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):  1.04E-010 Pa (7.8E-013 mm Hg)
  Log Koa (Koawin est  ): 18.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  9.98E+005 
   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 =  36.8970 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.479 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    :  6.825E+005
      Log Koc:  5.834 

 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 = 1.579 (BCF = 37.95)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+014  hours   (9.145E+012 days)
    Half-Life from Model Lake : 2.394E+015  hours   (9.976E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       7e-005          6.96         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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