ChemSpider 2D Image | (3-Bromophenyl)(4-bromophenyl)methanone | C13H8Br2O

(3-Bromophenyl)(4-bromophenyl)methanone

  • Molecular FormulaC13H8Br2O
  • Average mass340.010 Da
  • Monoisotopic mass337.894165 Da
  • ChemSpider ID11471331

More details:

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

(3-Bromophenyl)(4-bromophenyl)methanone [ACD/IUPAC Name]
(3-Bromophényl)(4-bromophényl)méthanone [French] [ACD/IUPAC Name]
(3-Bromphenyl)(4-bromphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (3-bromophenyl)(4-bromophenyl)- [ACD/Index Name]
(3-bromophenyl)-(4-bromophenyl)methanone
3,4-cibromobenzophenone
3,4'-Cibromobenzophenone
3,4'-dibromobenzophenone
3,4-dibromobenzophenone
83699-51-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 404.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 125.9±9.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3917.69
    ACD/KOC (pH 5.5): 12986.27
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3917.69
    ACD/KOC (pH 7.4): 12986.27
    Polar Surface Area: 17 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 48.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.441
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.144E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3718
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1533  (months      )
   Biowin4 (Primary Survey Model) :   3.0279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3192
 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):  0.00719 Pa (5.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.00166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  0.117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6363 E-12 cm3/molecule-sec
      Half-Life =     6.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2826
      Log Koc:  3.451 

 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 = 2.254 (BCF = 179.4)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3507  hours   (146.1 days)
    Half-Life from Model Lake : 3.841E+004  hours   (1601 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.533           157          1000       
   Water     8               1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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