ChemSpider 2D Image | (5-Bromo-2-chlorophenyl)(4-fluorophenyl)methanone | C13H7BrClFO

(5-Bromo-2-chlorophenyl)(4-fluorophenyl)methanone

  • Molecular FormulaC13H7BrClFO
  • Average mass313.549 Da
  • Monoisotopic mass311.935272 Da
  • ChemSpider ID13084041

More details:

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

(5-Brom-2-chlorphenyl)(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
(5-bromo-2-chlorophenyl)-(4-fluorophenyl)methanone
(5-Bromo-2-chlorophenyl)(4-fluorophenyl)methanone [ACD/IUPAC Name]
(5-Bromo-2-chlorophényl)(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
915095-85-1 [RN]
Methanone, (5-bromo-2-chlorophenyl)(4-fluorophenyl)- [ACD/Index Name]
BS-17834
MFCD12410140

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 390.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 190.0±26.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 68.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2134.72
    ACD/KOC (pH 5.5): 8408.89
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2134.72
    ACD/KOC (pH 7.4): 8408.89
    Polar Surface Area: 17 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 199.9±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  0.6925
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.818E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -4.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4976
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6261
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 9.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5849 E-12 cm3/molecule-sec
      Half-Life =     4.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4673
      Log Koc:  3.670 

 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 = 2.219 (BCF = 165.6)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1552  hours   (64.65 days)
    Half-Life from Model Lake : 1.707E+004  hours   (711.4 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.253           99.3         1000       
   Water     4.36            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  16.2            3.89e+004    0          
     Persistence Time: 6.13e+003 hr

    Click to predict properties on the Chemicalize site


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