ChemSpider 2D Image | 2-{4-[(2-Bromo-4-fluorobenzyl)oxy]phenyl}-1,3,4-oxadiazole | C15H10BrFN2O2

2-{4-[(2-Bromo-4-fluorobenzyl)oxy]phenyl}-1,3,4-oxadiazole

  • Molecular FormulaC15H10BrFN2O2
  • Average mass349.155 Da
  • Monoisotopic mass347.990967 Da
  • ChemSpider ID11779383

More details:

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

1,3,4-Oxadiazole, 2-[4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]- [ACD/Index Name]
2-{4-[(2-Brom-4-fluorbenzyl)oxy]phenyl}-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-{4-[(2-Bromo-4-fluorobenzyl)oxy]phenyl}-1,3,4-oxadiazole [ACD/IUPAC Name]
2-{4-[(2-Bromo-4-fluorobenzyl)oxy]phényl}-1,3,4-oxadiazole [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 457.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 230.7±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 617.71
ACD/KOC (pH 5.5): 3461.34
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 617.71
ACD/KOC (pH 7.4): 3461.34
Polar Surface Area: 48 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 229.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
    Subcooled liquid VP: 9.94E-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):  5.534
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -7.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8265  (months      )
   Biowin4 (Primary Survey Model) :   3.2811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0628
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  0.000133 Pa (9.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  0.0468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.45 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  0.789 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8820 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.816E+004
      Log Koc:  4.450 

 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 = 2.054 (BCF = 113.2)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+006  hours   (9.341E+004 days)
    Half-Life from Model Lake : 2.446E+007  hours   (1.019E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.00478         8.59         1000       
   Water     9.17            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.966           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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