ChemSpider 2D Image | 2',5'-Dibromoacetophenone | C8H6Br2O

2',5'-Dibromoacetophenone

  • Molecular FormulaC8H6Br2O
  • Average mass277.941 Da
  • Monoisotopic mass275.878540 Da
  • ChemSpider ID14996363

More details:

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

1-(2,5-Dibromophenyl)ethanone [ACD/IUPAC Name]
1-(2,5-Dibromophényl)éthanone [French] [ACD/IUPAC Name]
1-(2,5-Dibromphenyl)ethanon [German] [ACD/IUPAC Name]
2',5'-Dibromoacetophenone
32937-55-6 [RN]
Ethanone, 1-(2,5-dibromophenyl)- [ACD/Index Name]
1-(2,5-dibromophenyl)ethan-1-one
2,5-DIBROMOACETOPHENONE
2',5'-Dibromoacetophenone|1-(2,5-Dibromophenyl)Ethanone
AGN-PC-00L7H9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 312.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 115.2±11.7 °C
    Index of Refraction: 1.589
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.68
    ACD/KOC (pH 5.5): 1343.66
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.68
    ACD/KOC (pH 7.4): 1343.66
    Polar Surface Area: 17 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 153.3±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00136  (Modified Grain method)
    Subcooled liquid VP: 0.00433 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):  18.5
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   1.90E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4014
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3616
   Biowin6 (MITI Non-Linear Model):   0.2174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0783
 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):  0.577 Pa (0.00433 mm Hg)
  Log Koa (Koawin est  ): 7.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-006 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.000866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4227 E-12 cm3/molecule-sec
      Half-Life =    25.304 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 1.119 (BCF = 13.16)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      515.4  hours   (21.48 days)
    Half-Life from Model Lake :       5763  hours   (240.1 days)

 Removal In Wastewater Treatment:
    Total removal:              12.03  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.76  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            607          1000       
   Water     17.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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