ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-5-(2-fluorophenyl)-1,3,4-oxadiazole | C15H9FN2O3

2-(1,3-Benzodioxol-5-yl)-5-(2-fluorophenyl)-1,3,4-oxadiazole

  • Molecular FormulaC15H9FN2O3
  • Average mass284.242 Da
  • Monoisotopic mass284.059723 Da
  • ChemSpider ID649478

More details:

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

1,3,4-Oxadiazole, 2-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)- [ACD/Index Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-fluorophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-fluorophényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-5-(2-fluorphenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-Benzo[1,3]dioxol-5-yl-5-(2-fluoro-phenyl)-[1,3,4]oxadiazole
5-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]-2H-benzo[d]1,3-dioxolane
69785-85-9 [RN]
C15H9FN2O3
MFCD01923474

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

BIM-0019824.P001 [DBID]
CBMicro_019666 [DBID]
ZINC00182496 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 437.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 218.3±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.68
    ACD/KOC (pH 5.5): 649.73
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.68
    ACD/KOC (pH 7.4): 649.73
    Polar Surface Area: 57 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 204.6±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1090
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1115.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8925
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1467  (months      )
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0420
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4007
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 8.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  8.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.5204 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.551 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.1
      Log Koc:  2.395 

 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 = 0.331 (BCF = 2.141)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.537E+005  hours   (2.724E+004 days)
    Half-Life from Model Lake : 7.132E+006  hours   (2.971E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0138          0.625        1000       
   Water     40.6            1.44e+003    1000       
   Soil      59.3            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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