ChemSpider 2D Image | 5-[1-(2-Fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3-phenyl-1,2,4-oxadiazole | C17H12FN5O

5-[1-(2-Fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3-phenyl-1,2,4-oxadiazole

  • Molecular FormulaC17H12FN5O
  • Average mass321.309 Da
  • Monoisotopic mass321.102600 Da
  • ChemSpider ID20393859

More details:

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

1,2,4-Oxadiazole, 5-[1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3-phenyl- [ACD/Index Name]
5-[1-(2-Fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3-phenyl-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[1-(2-Fluorophényl)-5-méthyl-1H-1,2,3-triazol-4-yl]-3-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[1-(2-Fluorphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-3-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)-3-phenyl-1,2,4-oxadiazole
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-phenyl-1,2,4-oxadiazole
895093-36-4 [RN]
MFCD05023892

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.7±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.39
ACD/KOC (pH 5.5): 2115.00
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.39
ACD/KOC (pH 7.4): 2115.00
Polar Surface Area: 70 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 230.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  17.61
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.793E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0327
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0293  (months      )
   Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1110
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3682 E-12 cm3/molecule-sec
      Half-Life =     1.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.93E+005
      Log Koc:  5.899 

 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 = 1.751 (BCF = 56.32)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.798E+009  hours   (2.416E+008 days)
    Half-Life from Model Lake : 6.325E+010  hours   (2.636E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.02e-005       27.4         1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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