ChemSpider 2D Image | 2',6'-Dichloro-3'-fluorophenacyl bromide | C8H4BrCl2FO

2',6'-Dichloro-3'-fluorophenacyl bromide

  • Molecular FormulaC8H4BrCl2FO
  • Average mass285.925 Da
  • Monoisotopic mass283.880646 Da
  • ChemSpider ID17345661

More details:

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

2',6'-Dichloro-3'-fluorophenacyl bromide
2-Brom-1-(2,6-dichlor-3-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(2,6-dichloro-3-fluorophenyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(2,6-dichloro-3-fluorophényl)éthanone [French] [ACD/IUPAC Name]
2-Bromo-2',6'-dichloro-3'-fluoroacetophenone
Ethanone, 2-bromo-1-(2,6-dichloro-3-fluorophenyl)- [ACD/Index Name]
MFCD09038425 [MDL number]
2,6-Dichloro-3-fluorophenacyl bromide
2′,6′-Dichloro-3′-fluorophenacyl bromide
2-Bromo-2′,6′-dichloro-3′-fluoroacetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

669415_ALDRICH [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 266.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 115.0±25.9 °C
Index of Refraction: 1.577
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.27
ACD/KOC (pH 5.5): 2277.83
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.27
ACD/KOC (pH 7.4): 2277.83
Polar Surface Area: 17 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 162.3±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000508  (Modified Grain method)
    Subcooled liquid VP: 0.00203 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):  15
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-007  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -4.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6027
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7536  (months      )
   Biowin4 (Primary Survey Model) :   3.1312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1716
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1661
 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):  0.271 Pa (0.00203 mm Hg)
  Log Koa (Koawin est  ): 8.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  2.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0004 
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4930 E-12 cm3/molecule-sec
      Half-Life =    21.694 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.4
      Log Koc:  2.606 

 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 = 1.160 (BCF = 14.45)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      148.6  hours   (6.192 days)
    Half-Life from Model Lake :       1763  hours   (73.46 days)

 Removal In Wastewater Treatment:
    Total removal:              13.57  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.05  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            521          1000       
   Water     14              1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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