ChemSpider 2D Image | 2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-cyanophenyl)acetamide | C20H15N5O2S

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

  • Molecular FormulaC20H15N5O2S
  • Average mass389.430 Da
  • Monoisotopic mass389.094635 Da
  • ChemSpider ID11683056

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-(4-cyanophenyl)acetamide [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-cyanophényl)acétamide [French] [ACD/IUPAC Name]
2-{[5-(1-Benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-cyanphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(2-benzofuranyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(4-cyanophenyl)- [ACD/Index Name]
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
2-{[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}-N-(4-cyanophenyl)acetamide
2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-N-(4-cyanophenyl)acetamide
924973-71-7 [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: 1.712
    Molar Refractivity: 109.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.24
    ACD/KOC (pH 5.5): 1444.70
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.24
    ACD/KOC (pH 7.4): 1444.71
    Polar Surface Area: 122 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 279.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  1.622
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.939E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -15.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0793
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2020  (months      )
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1244
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6442
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  4.16E+006 
   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 =  72.6914 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 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    :  3.656E+005
      Log Koc:  5.563 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+014  hours   (8.372E+012 days)
    Half-Life from Model Lake : 2.192E+015  hours   (9.134E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.5e-006        3.53         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement