ChemSpider 2D Image | 1-Bromo-3-(4-fluorophenyl)acetone | C9H8BrFO

1-Bromo-3-(4-fluorophenyl)acetone

  • Molecular FormulaC9H8BrFO
  • Average mass231.062 Da
  • Monoisotopic mass229.974243 Da
  • ChemSpider ID16024467

More details:

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

1-Brom-3-(4-fluorphenyl)aceton [German] [ACD/IUPAC Name]
1-Bromo-3-(4-fluorophenyl)acetone [ACD/IUPAC Name]
1-Bromo-3-(4-fluorophényl)acétone [French] [ACD/IUPAC Name]
1-bromo-3-(4-fluorophenyl)propan-2-one
2-Propanone, 1-bromo-3-(4-fluorophenyl)- [ACD/Index Name]
103557-35-3 [RN]
1-bromo-3-(4-fluorophenyl)-propan-2-one
423184-29-6 [RN]
MFCD11847206

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 276.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 121.2±21.8 °C
    Index of Refraction: 1.541
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.50
    ACD/KOC (pH 5.5): 353.55
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.50
    ACD/KOC (pH 7.4): 353.55
    Polar Surface Area: 17 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 153.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00689  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  569.3
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  557.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.680E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -4.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1571
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3258
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 6.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  9.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8723 E-12 cm3/molecule-sec
      Half-Life =     2.762 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.2
      Log Koc:  2.417 

 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 = 0.853 (BCF = 7.126)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1656  hours   (68.99 days)
    Half-Life from Model Lake : 1.819E+004  hours   (758 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            66.3         1000       
   Water     28.2            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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