ChemSpider 2D Image | 2-{[4-(2-Furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide | C20H18N6O3S

2-{[4-(2-Furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide

  • Molecular FormulaC20H18N6O3S
  • Average mass422.460 Da
  • Monoisotopic mass422.116119 Da
  • ChemSpider ID1508040

More details:

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

2-{[4-(2-Furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-(2-Furylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[4-(2-Furylméthyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-(2-Furylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
Acetamide, 2-[[4-(2-furanylmethyl)-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio]-N-(2-methoxyphenyl)- [ACD/Index Name]
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
2-[4-(2-furylmethyl)-5-pyrazin-2-yl(1,2,4-triazol-3-ylthio)]-N-(2-methoxyphenyl)acetamide
2-{[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
578751-32-3 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.49
    ACD/KOC (pH 5.5): 616.74
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.49
    ACD/KOC (pH 7.4): 616.78
    Polar Surface Area: 133 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 298.5±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 9.88E-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):  115.9
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.345E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.8754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1532  (months      )
   Biowin4 (Primary Survey Model) :   3.5208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1465
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5690
 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):  1.32E-009 Pa (9.88E-012 mm Hg)
  Log Koa (Koawin est  ): 19.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  1.2E+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 = 119.6126 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.842E+005
      Log Koc:  5.265 

 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 = 0.456 (BCF = 2.858)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.616E+016  hours   (3.173E+015 days)
    Half-Life from Model Lake : 8.309E+017  hours   (3.462E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.52e-008       2.15         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement