N-[(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide

Molecular FormulaC₂₆H₃₀N₆O₂S
Average mass490.620 Da
Monoisotopic mass490.215088 Da
ChemSpider ID2228273

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Names and Synonyms

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

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

N-[(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamid [German] [ACD/IUPAC Name]

N-[(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide [ACD/IUPAC Name]

N-[(4-Allyl-5-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)méthyl]-3-méthylbenzamide [French] [ACD/IUPAC Name]

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

3-methyl-N-[(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide

3-methyl-N-[(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

3-methyl-N-[[5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-{[5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

701948-22-3 [RN]

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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:	1.650
Molar Refractivity:	142.4±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	3.64
ACD/LogD (pH 5.5):	3.31
ACD/BCF (pH 5.5):	193.16
ACD/KOC (pH 5.5):	1504.89
ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 7.4):	193.74
ACD/KOC (pH 7.4):	1509.34
Polar Surface Area:	109 Å²
Polarizability:	56.4±0.5 10^-24cm³
Surface Tension:	51.6±7.0 dyne/cm
Molar Volume:	390.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-016  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  0.6414
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -17.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.8289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6989  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3230
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0430
 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):  2.09E-011 Pa (1.57E-013 mm Hg)
  Log Koa (Koawin est  ): 21.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+005 
       Octanol/air (Koa) model:  3.31E+008 
   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 = 236.7854 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.896E+006
      Log Koc:  6.278 

 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 = 2.102 (BCF = 126.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+016  hours   (6.823E+014 days)
    Half-Life from Model Lake : 1.786E+017  hours   (7.443E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.86e-006       1.04         1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

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N-[(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide

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