ChemSpider 2D Image | N-[(4-Allyl-5-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-furamide | C23H26N6O3S

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

  • Molecular FormulaC23H26N6O3S
  • Average mass466.556 Da
  • Monoisotopic mass466.178711 Da
  • ChemSpider ID854644

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

2-Furancarboxamide, 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]-2-furamid [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]-2-furamide [ACD/IUPAC Name]
N-[(4-Allyl-5-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-4H-1,2,4-triazol-3-yl)méthyl]-2-furamide [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]-2-furamide
724747-03-9 [RN]
AC1LK7BV
AGN-PC-0JYZK8
AKOS000364486
DNCJUUMGRMSRFS-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-196/42725799 [DBID]
ZINC00633879 [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: 1.667
    Molar Refractivity: 130.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.36
    ACD/KOC (pH 5.5): 279.17
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.41
    ACD/KOC (pH 7.4): 280.00
    Polar Surface Area: 122 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 349.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  15.05
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8686
   Biowin2 (Non-Linear Model)     :   0.7929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8269  (months      )
   Biowin4 (Primary Survey Model) :   3.3024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3011
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5758
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  1.36E+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 = 271.3899 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.377 Min
   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
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.346E+005
      Log Koc:  5.803 

 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 = 1.005 (BCF = 10.11)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.766E+016  hours   (7.359E+014 days)
    Half-Life from Model Lake : 1.927E+017  hours   (8.028E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       8.04e-007       0.908        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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