ChemSpider 2D Image | 2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide | C21H18N4O4S

2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

  • Molecular FormulaC21H18N4O4S
  • Average mass422.457 Da
  • Monoisotopic mass422.104889 Da
  • ChemSpider ID11683096

More details:

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

2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamid [German] [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-benzofuranyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
2-{[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
906216-02-2 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.61
    ACD/KOC (pH 5.5): 1366.50
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.62
    ACD/KOC (pH 7.4): 1366.55
    Polar Surface Area: 117 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 283.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-015  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  2.046
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9909 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -16.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0204
   Biowin2 (Non-Linear Model)     :   0.9852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0951  (months      )
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4328
 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):  6.64E-010 Pa (4.98E-012 mm Hg)
  Log Koa (Koawin est  ): 19.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+003 
       Octanol/air (Koa) model:  2.32E+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 = 202.9659 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  3.541E+005
      Log Koc:  5.549 

 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 = 2.037 (BCF = 108.8)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+015  hours   (5.456E+013 days)
    Half-Life from Model Lake : 1.428E+016  hours   (5.952E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.58e-006       1.26         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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