ChemSpider 2D Image | 2-(Bromomethyl)benzoyl bromide | C8H6Br2O

2-(Bromomethyl)benzoyl bromide

  • Molecular FormulaC8H6Br2O
  • Average mass277.941 Da
  • Monoisotopic mass275.878540 Da
  • ChemSpider ID3091307

More details:

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

2-(Brommethyl)benzoylbromid [German] [ACD/IUPAC Name]
2-(Bromomethyl)benzoyl bromide [ACD/IUPAC Name]
40819-28-1 [RN]
Benzoyl bromide, 2-(bromomethyl)- [ACD/Index Name]
Bromure de 2-(bromométhyl)benzoyle [French] [ACD/IUPAC Name]
[40819-28-1] [RN]
2-(Bromomethyl)benzoylbromide
O-BROMOMETHYLBENZOYL BROMIDE
O-BROMOMETHYLBENZOYLBROMIDE

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

MFCD00045025 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 323.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 121.7±9.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 52.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.92
    ACD/KOC (pH 5.5): 1089.84
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.92
    ACD/KOC (pH 7.4): 1089.84
    Polar Surface Area: 17 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 147.1±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000495  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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):  142.1
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.274E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0408
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8061
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 5.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0947 E-12 cm3/molecule-sec
      Half-Life =     5.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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 = 1.161 (BCF = 14.49)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      100.9  hours   (4.204 days)
    Half-Life from Model Lake :       1240  hours   (51.69 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49            123          1000       
   Water     23.6            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 916 hr

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