ChemSpider 2D Image | 2-Bromo-1-(3-fluoro-4-methoxyphenyl)ethanone | C9H8BrFO2

2-Bromo-1-(3-fluoro-4-methoxyphenyl)ethanone

  • Molecular FormulaC9H8BrFO2
  • Average mass247.061 Da
  • Monoisotopic mass245.969162 Da
  • ChemSpider ID5417615

More details:

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

2-Brom-1-(3-fluor-4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(3-fluoro-4-methoxyphenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(3-fluoro-4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-bromo-1-(3-fluoro-4-methoxyphenyl)- [ACD/Index Name]
2-bromo-1-(3-fluoro-4-methoxyphenyl)ethan-1-one
2-Bromo-1-(3-fluoro-4-methoxy-phenyl)-ethanone
2-Bromo-3'-fluoro-4'-methoxyacetophenone, 2-Bromo-1-(3-fluoro-4-methoxyphenyl)ethan-1-one, 4-(Bromoacetyl)-2-fluoroanisole
2-Bromo-3'-fluoro-4'-methoxyacetophenone; 2-Bromo-1-(3-fluoro-4-methoxyphenyl)ethan-1-one; 4-(Bromoacetyl)-2-fluoroanisole
350-27-6 [RN]
3-Fluoro-4-methoxyphenacyl bromide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03882987 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 319.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.1±3.0 kJ/mol
    Flash Point: 146.9±23.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.06
    ACD/KOC (pH 5.5): 397.67
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.06
    ACD/KOC (pH 7.4): 397.67
    Polar Surface Area: 26 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 162.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00528 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):  267.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  848.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-008  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1946  (months      )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4787
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6414
 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):  0.704 Pa (0.00528 mm Hg)
  Log Koa (Koawin est  ): 7.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-006 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000154 
       Mackay model           :  0.000341 
       Octanol/air (Koa) model:  0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6424 E-12 cm3/molecule-sec
      Half-Life =     1.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.1
      Log Koc:  2.021 

 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 = 0.230 (BCF = 1.697)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      123.3  hours   (5.139 days)
    Half-Life from Model Lake :       1477  hours   (61.55 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            33.6         1000       
   Water     24              1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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