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Search term: MF = 'C_{16}H_{12}BrFO_{2}'
ChemSpider 2D Image | (3E)-4-[2-(4-Bromo-2-fluorophenoxy)phenyl]-3-buten-2-one | C16H12BrFO2

(3E)-4-[2-(4-Bromo-2-fluorophenoxy)phenyl]-3-buten-2-one

  • Molecular FormulaC16H12BrFO2
  • Average mass335.168 Da
  • Monoisotopic mass334.000458 Da
  • ChemSpider ID4541814

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-[2-(4-Brom-2-fluorphenoxy)phenyl]-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-[2-(4-Bromo-2-fluorophenoxy)phenyl]-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-[2-(4-Bromo-2-fluorophénoxy)phényl]-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-[2-(4-bromo-2-fluorophenoxy)phenyl]-, (3E)- [ACD/Index Name]
(3E)-4-[2-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
(E)-4-(2-(4-bromo-2-fluorophenoxy)phenyl)but-3-en-2-one
(E)-4-[2-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
[451485-72-6] [RN]
4-(2-(4-bromo-2-fluorophenoxy)phenyl)but-3-en-2-one
4-2-(4-Bromo-2-fluorophenoxy)phenyl-3-buten-2-one
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 392.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 191.0±27.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 80.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1369.53
    ACD/KOC (pH 5.5): 6120.06
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1369.53
    ACD/KOC (pH 7.4): 6120.06
    Polar Surface Area: 26 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 235.0±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 2.1E-005 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):  1.482
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   1.47E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1936
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8349  (months      )
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2824
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2724
 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):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  0.469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0541 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  61.8941 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.331 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.835000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6533
      Log Koc:  3.815 

 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 = 2.645 (BCF = 441.9)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.292E+004  hours   (3038 days)
    Half-Life from Model Lake : 7.956E+005  hours   (3.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0371          3.15         1000       
   Water     10              1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  6.8             1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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