ChemSpider 2D Image | 2-(2-Furyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole | C15H11N5O2

2-(2-Furyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole

  • Molecular FormulaC15H11N5O2
  • Average mass293.280 Da
  • Monoisotopic mass293.091278 Da
  • ChemSpider ID20523778

More details:

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

1,3,4-Oxadiazole, 2-(2-furanyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)- [ACD/Index Name]
2-(2-Furyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(2-Furyl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(2-Furyl)-5-(5-méthyl-1-phényl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(furan-2-yl)-5-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1,3,4-oxadiazole
2-(furan-2-yl)-5-(5-methyl-1-phenyltriazol-4-yl)-1,3,4-oxadiazole
950253-70-0 [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: 517.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.5±32.9 °C
    Index of Refraction: 1.726
    Molar Refractivity: 80.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.72
    ACD/KOC (pH 5.5): 657.86
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.72
    ACD/KOC (pH 7.4): 657.86
    Polar Surface Area: 83 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 58.6±7.0 dyne/cm
    Molar Volume: 201.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.85E-008 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):  621.6
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  683.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.252E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7907
   Biowin2 (Non-Linear Model)     :   0.7721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  9.13E-006 Pa (6.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9816 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.6E+005
      Log Koc:  5.415 

 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 = 0.503 (BCF = 3.187)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.333E+010  hours   (2.222E+009 days)
    Half-Life from Model Lake : 5.818E+011  hours   (2.424E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.92e-006       3.29         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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