ChemSpider 2D Image | 1,3-Bis(4-bromophenyl)acetone | C15H12Br2O

1,3-Bis(4-bromophenyl)acetone

  • Molecular FormulaC15H12Br2O
  • Average mass368.063 Da
  • Monoisotopic mass365.925476 Da
  • ChemSpider ID10274534

More details:

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

1,3-Bis(4-bromophenyl)acetone [ACD/IUPAC Name]
1,3-Bis(4-bromophényl)acétone [French] [ACD/IUPAC Name]
1,3-Bis(4-bromphenyl)aceton [German] [ACD/IUPAC Name]
2-Propanone, 1,3-bis(4-bromophenyl)- [ACD/Index Name]
1,3-Bis(4-bromophenyl)-2-propanone
1,3-Bis(4-bromophenyl)propan-1-one
1,3-BIS(4-BROMOPHENYL)PROPAN-2-ONE
1,3-Bis(4-bromophenyl)propanone
4-bromophenylmethylketone
54523-47-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 427.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 113.8±11.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3577.50
    ACD/KOC (pH 5.5): 12168.75
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3577.50
    ACD/KOC (pH 7.4): 12168.75
    Polar Surface Area: 17 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 228.9±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.2793
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9416  (months      )
   Biowin4 (Primary Survey Model) :   2.8504  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0228
   Biowin6 (MITI Non-Linear Model):   0.0279
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5628
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3918 E-12 cm3/molecule-sec
      Half-Life =     2.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9226
      Log Koc:  3.965 

 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 = 3.120 (BCF = 1317)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+004  hours   (912.4 days)
    Half-Life from Model Lake :  2.39E+005  hours   (9960 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.154           58.4         1000       
   Water     6.96            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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