ChemSpider 2D Image | 1-Bromo-4-(4-fluorophenoxy)benzene | C12H8BrFO

1-Bromo-4-(4-fluorophenoxy)benzene

  • Molecular FormulaC12H8BrFO
  • Average mass267.094 Da
  • Monoisotopic mass265.974243 Da
  • ChemSpider ID2284778

More details:

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

1-Brom-4-(4-fluorphenoxy)benzol [German] [ACD/IUPAC Name]
1-Bromo-4-(4-fluorophenoxy)benzene [ACD/IUPAC Name]
1-Bromo-4-(4-fluorophénoxy)benzène [French] [ACD/IUPAC Name]
Benzene, 1-bromo-4-(4-fluorophenoxy)- [ACD/Index Name]
[55102-99-3] [RN]
1-(4-BROMOPHENOXY)-4-FLUOROBENZENE
55102-99-3 [RN]
96%
MFCD00028101
OT-1357

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 297.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 162.2±6.0 °C
    Index of Refraction: 1.584
    Molar Refractivity: 60.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.40
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2452.01
    ACD/KOC (pH 5.5): 9285.72
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2452.01
    ACD/KOC (pH 7.4): 9285.72
    Polar Surface Area: 9 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 180.4±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000398  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  0.7743
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-005  atm-m3/mole
   Group Method:   3.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.806E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1680
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0079  (months      )
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2507
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 7.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9765 E-12 cm3/molecule-sec
      Half-Life =     3.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6738
      Log Koc:  3.829 

 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 = 3.258 (BCF = 1810)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.567  hours
    Half-Life from Model Lake :      186.9  hours   (7.786 days)

 Removal In Wastewater Treatment:
    Total removal:              82.37  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    79.77  percent
    Total to Air:                1.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            86.2         1000       
   Water     5.56            1.44e+003    1000       
   Soil      70.2            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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