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Search term: MF = 'C_{17}H_{13}FN_{2}O'
ChemSpider 2D Image | 2-[(E)-2-(4-Fluorophenyl)vinyl]-5-(2-methylphenyl)-1,3,4-oxadiazole | C17H13FN2O

2-[(E)-2-(4-Fluorophenyl)vinyl]-5-(2-methylphenyl)-1,3,4-oxadiazole

  • Molecular FormulaC17H13FN2O
  • Average mass280.296 Da
  • Monoisotopic mass280.101196 Da
  • ChemSpider ID4769491

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,4-Oxadiazole, 2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(2-methylphenyl)- [ACD/Index Name]
2-[(E)-2-(4-Fluorophenyl)vinyl]-5-(2-methylphenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(E)-2-(4-Fluorophényl)vinyl]-5-(2-méthylphényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[(E)-2-(4-Fluorphenyl)vinyl]-5-(2-methylphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(E)-2-(4-fluorophenyl)ethenyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
5-[(1E)-2-(4-fluorophenyl)vinyl]-2-(2-methylphenyl)-1,3,4-oxadiazole
671794-03-9 [RN]
MFCD04220825
USBMQGDNXIHSEN-DHZHZOJOSA-N

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

AN-329/42342532 [DBID]
ZINC04657185 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 216.5±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 585.13
    ACD/KOC (pH 5.5): 3329.69
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 585.13
    ACD/KOC (pH 7.4): 3329.69
    Polar Surface Area: 39 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 227.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-006 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):  6.42
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.165E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -6.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1412
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4462
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9847 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.5847 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.721 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+005
      Log Koc:  5.093 

 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 = 2.362 (BCF = 229.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+005  hours   (6284 days)
    Half-Life from Model Lake : 1.645E+006  hours   (6.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0202          1.39         1000       
   Water     11.1            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  3.16            1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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