ChemSpider 2D Image | Benzoyl bromide | C7H5BrO

Benzoyl bromide

  • Molecular FormulaC7H5BrO
  • Average mass185.018 Da
  • Monoisotopic mass183.952377 Da
  • ChemSpider ID11559

More details:

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

210-544-2 [EINECS]
618-32-6 [RN]
94729-09-6 [RN]
Benzolcarbonylbromid
Benzoyl bromide [ACD/Index Name] [ACD/IUPAC Name]
Benzoylbromid [German] [ACD/IUPAC Name]
Bromure de benzoyle [French] [ACD/IUPAC Name]
MFCD00000112 [MDL number]
Benzoic acid bromide
BENZOYL BROMIDE|BENZOYL BROMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1855439 [DBID]
[618-32-6] [DBID] [RN]
12929_FLUKA [DBID]
139726_ALDRICH [DBID]
TL8003954 [DBID]
ZINC02034372 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 218.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 89.7±5.3 °C
    Index of Refraction: 1.584
    Molar Refractivity: 39.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.83
    ACD/KOC (pH 5.5): 459.93
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.83
    ACD/KOC (pH 7.4): 459.93
    Polar Surface Area: 17 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 117.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.142  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -24 deg C
    BP  (exp database):  218.5 deg C
    VP  (exp database):  2.22E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2589
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5354.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -2.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.8985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 4.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.56
      Log Koc:  1.712 

 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 = 0.475 (BCF = 2.986)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.69  hours
    Half-Life from Model Lake :      241.6  hours   (10.07 days)

 Removal In Wastewater Treatment:
    Total removal:               5.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                3.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            144          1000       
   Water     36.2            360          1000       
   Soil      53.5            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 324 hr

    Click to predict properties on the Chemicalize site


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