ChemSpider 2D Image | 2,2-Dibromo-1,2-diphenylethanone | C14H10Br2O

2,2-Dibromo-1,2-diphenylethanone

  • Molecular FormulaC14H10Br2O
  • Average mass354.037 Da
  • Monoisotopic mass351.909821 Da
  • ChemSpider ID3077113

More details:

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

2,2-Dibrom-1,2-diphenylethanon [German] [ACD/IUPAC Name]
2,2-Dibromo-1,2-diphenylethanone [ACD/IUPAC Name]
2,2-Dibromo-1,2-diphényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2-dibromo-1,2-diphenyl- [ACD/Index Name]
15023-99-1 [RN]
2,2-dibromo-1,2-diphenyl-1-ethanone
2,2-dibromo-1,2-diphenylethan-1-one
Dibromdesoxybenzoin
MFCD03012122 [MDL number]

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

Bionet1_004865 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 365.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 90.6±13.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 4015.22
    ACD/KOC (pH 5.5): 13216.88
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 4015.22
    ACD/KOC (pH 7.4): 13216.88
    Polar Surface Area: 17 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 208.9±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.6113
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4819 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5657
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1199
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3102
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0732 E-12 cm3/molecule-sec
      Half-Life =     1.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4941
      Log Koc:  3.694 

 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 = 2.050 (BCF = 112.1)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+005  hours   (4372 days)
    Half-Life from Model Lake : 1.145E+006  hours   (4.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0663          42.3         1000       
   Water     9.84            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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