ChemSpider 2D Image | 2-(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methylphenyl)acetamide | C26H30N6O2S

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

  • Molecular FormulaC26H30N6O2S
  • Average mass490.620 Da
  • Monoisotopic mass490.215088 Da
  • ChemSpider ID2250081

More details:

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

2-(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methylphenyl)acetamide [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Allyl-5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-N-(2-methylphenyl)acetamide
4H-1,2,4-Triazole-3-acetamide, N-(2-methylphenyl)-5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-4-(2-propen-1-yl)- [ACD/Index Name]
2-(4-allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-N-(2-methylphenyl)acetamide
2-{4-Allyl-5-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-N-o-tolyl-acetamide
N-(2-methylphenyl)-2-[5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]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: 1.650
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: 3.86
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.55
ACD/KOC (pH 5.5): 1708.08
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.24
ACD/KOC (pH 7.4): 1713.15
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) =  2.97

 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):  2.384
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.006E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.8961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6240  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3230
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1574
 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  ): 20.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+005 
       Octanol/air (Koa) model:  5.55E+007 
   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 = 241.1985 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  6.177E+006
      Log Koc:  6.791 

 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 = 1.588 (BCF = 38.73)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+016  hours   (5.35E+014 days)
    Half-Life from Model Lake : 1.401E+017  hours   (5.836E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.87e-006       1.02         1000       
   Water     7.05            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.184           3.89e+004    0          
     Persistence Time: 6.4e+003 hr

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