ChemSpider 2D Image | 3-Bromo-2-methylbenzoyl chloride | C8H6BrClO

3-Bromo-2-methylbenzoyl chloride

  • Molecular FormulaC8H6BrClO
  • Average mass233.490 Da
  • Monoisotopic mass231.929047 Da
  • ChemSpider ID15690640

More details:

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

21900-48-1 [RN]
3-Brom-2-methylbenzoylchlorid [German] [ACD/IUPAC Name]
3-Bromo-2-methylbenzoyl chloride [ACD/IUPAC Name]
Benzoyl chloride, 3-bromo-2-methyl- [ACD/Index Name]
Chlorure de 3-bromo-2-méthylbenzoyle [French] [ACD/IUPAC Name]
[21900-48-1] [RN]
2-Bromo-6-(chlorocarbonyl)toluene
2-Bromo-6-(chlorocarbonyl)toluene, 2-Bromo-6-(chloroformyl)toluene
2-Bromo-6-(chlorocarbonyl)toluene; 2-Bromo-6-(chloroformyl)toluene
2-Bromo-6-(chloroformyl)toluene
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 269.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 116.9±24.0 °C
    Index of Refraction: 1.575
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.87
    ACD/KOC (pH 5.5): 1795.31
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.87
    ACD/KOC (pH 7.4): 1795.31
    Polar Surface Area: 17 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 148.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0053  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  102.4
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.34 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 :   5.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.1966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.1145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 5.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  7.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  6.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4660 E-12 cm3/molecule-sec
      Half-Life =     7.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (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 = 1.513 (BCF = 32.57)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.01  hours
    Half-Life from Model Lake :      313.7  hours   (13.07 days)

 Removal In Wastewater Treatment:
    Total removal:               7.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.53  percent
    Total to Air:                2.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.26            175          1000       
   Water     17.6            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.302           8.1e+003     0          
     Persistence Time: 933 hr

    Click to predict properties on the Chemicalize site


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