ChemSpider 2D Image | 5-[3-(4-Fluorophenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole | C18H13FN4O2

5-[3-(4-Fluorophenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC18H13FN4O2
  • Average mass336.320 Da
  • Monoisotopic mass336.102264 Da
  • ChemSpider ID13154587

More details:

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

1,2,4-Oxadiazole, 5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)- [ACD/Index Name]
1,2,4-oxadiazole, 5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-
5-[3-(4-Fluorophenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[3-(4-Fluorophényl)-1H-pyrazol-5-yl]-3-(4-méthoxyphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[3-(4-Fluorphenyl)-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
1037195-63-3 [RN]
5-[5-(4-Fluoro-phenyl)-1H-pyrazol-3-yl]-3-(4-methoxy-phenyl)-[1,2,4]oxadiazole
5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
AKOS002004591
AKOS005632192
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 591.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 311.4±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 87.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.55
    ACD/KOC (pH 5.5): 1688.24
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.02
    ACD/KOC (pH 7.4): 1684.26
    Polar Surface Area: 77 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 254.3±3.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-009 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):  10.09
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0907
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9909  (months      )
   Biowin4 (Primary Survey Model) :   3.4531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0015
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9871 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.551E+004
      Log Koc:  4.550 

 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 = 1.888 (BCF = 77.29)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+009  hours   (8.894E+007 days)
    Half-Life from Model Lake : 2.329E+010  hours   (9.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000717        2.52         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.577           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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