N-{[5-({2-[(4-Acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

Molecular FormulaC₂₃H₂₆N₆O₃S
Average mass466.556 Da
Monoisotopic mass466.178711 Da
ChemSpider ID12942909

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Names and Synonyms

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

Benzamide, N-[[5-[[2-[[4-(acetylamino)phenyl]amino]-2-oxoethyl]thio]-4-ethyl-4H-1,2,4-triazol-3-yl]methyl]-3-methyl- [ACD/Index Name]

N-{[5-({2-[(4-Acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamid [German] [ACD/IUPAC Name]

N-{[5-({2-[(4-Acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide [ACD/IUPAC Name]

N-{[5-({2-[(4-Acétamidophényl)amino]-2-oxoéthyl}sulfanyl)-4-éthyl-4H-1,2,4-triazol-3-yl]méthyl}-3-méthylbenzamide [French] [ACD/IUPAC Name]

892703-91-2 [RN]

N-({5-[(2-{[4-(acetylamino)phenyl]amino}-2-oxoethyl)sulfanyl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)-3-methylbenzamide

N-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-{[5-({[(4-acetamidophenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

N-{[5-({[(4-acetamidophenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

N-{[5-({2-[4-(acetylamino)anilino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.653
Molar Refractivity:	129.9±0.5 cm³
#H bond acceptors:	9
#H bond donors:	3
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	1.92
ACD/LogD (pH 5.5):	1.84
ACD/BCF (pH 5.5):	14.84
ACD/KOC (pH 5.5):	239.98
ACD/LogD (pH 7.4):	1.84
ACD/BCF (pH 7.4):	14.84
ACD/KOC (pH 7.4):	240.01
Polar Surface Area:	143 Å²
Polarizability:	51.5±0.5 10^-24cm³
Surface Tension:	52.3±7.0 dyne/cm
Molar Volume:	355.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-019  (Modified Grain method)
    Subcooled liquid VP: 9.66E-016 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):  13.77
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.808E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -21.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2105
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9307  (months      )
   Biowin4 (Primary Survey Model) :   3.7224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1448
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1173
 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):  1.29E-013 Pa (9.66E-016 mm Hg)
  Log Koa (Koawin est  ): 23.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+007 
       Octanol/air (Koa) model:  7.1E+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 =  24.9068 E-12 cm3/molecule-sec
      Half-Life =     0.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.153 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    :  2.127E+005
      Log Koc:  5.328 

 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 = 1.040 (BCF = 10.95)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.212E+019  hours   (3.422E+018 days)
    Half-Life from Model Lake : 8.959E+020  hours   (3.733E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.76e-007       10.3         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

Click to predict properties on the Chemicalize site

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N-{[5-({2-[(4-Acetamidophenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

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