ChemSpider 2D Image | 2,2-Dibromo-1-phenylethanone | C8H6Br2O

2,2-Dibromo-1-phenylethanone

  • Molecular FormulaC8H6Br2O
  • Average mass277.941 Da
  • Monoisotopic mass275.878540 Da
  • ChemSpider ID495112

More details:

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

2,2-Dibrom-1-phenylethanon [German] [ACD/IUPAC Name]
2,2-Dibromo-1-phenylethanone [ACD/IUPAC Name]
2,2-Dibromo-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2-dibromo-1-phenyl- [ACD/Index Name]
13665-04-8 [RN]
2,2-Dibromoacetophenone
acetophenone, dibromo-
bromophenacyl bromide
DIBROMOACETOPHENONE
α,α-dibromo-1-phenylethanone

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

Density: 1.9±0.1 g/cm3
Boiling Point: 265.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 88.2±8.3 °C
Index of Refraction: 1.617
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 111.07
ACD/KOC (pH 5.5): 1013.55
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.07
ACD/KOC (pH 7.4): 1013.55
Polar Surface Area: 17 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 147.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000948  (Modified Grain method)
    Subcooled liquid VP: 0.00269 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):  183.4
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  642.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1869
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 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):  0.359 Pa (0.00269 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-006 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000302 
       Mackay model           :  0.000669 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8915 E-12 cm3/molecule-sec
      Half-Life =     5.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.9
      Log Koc:  2.149 

 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 = 0.221 (BCF = 1.664)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7510  hours   (312.9 days)
    Half-Life from Model Lake : 8.207E+004  hours   (3419 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.773           136          1000       
   Water     20.8            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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