ChemSpider 2D Image | 2-Bromo-5-methoxybenzoyl chloride | C8H6BrClO2

2-Bromo-5-methoxybenzoyl chloride

  • Molecular FormulaC8H6BrClO2
  • Average mass249.489 Da
  • Monoisotopic mass247.923965 Da
  • ChemSpider ID2061833

More details:

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

2-Brom-5-methoxybenzoylchlorid [German] [ACD/IUPAC Name]
2-Bromo-5-methoxybenzoyl chloride [ACD/IUPAC Name]
56658-04-9 [RN]
Benzoyl chloride, 2-bromo-5-methoxy- [ACD/Index Name]
Chlorure de 2-bromo-5-méthoxybenzoyle [French] [ACD/IUPAC Name]
2-bromo-5-methoxybenzene-1-carbonyl chloride
2-Bromo-5-Methoxybenzoyl Chloride (en)
2-BROMO-5-METHOXYBENZOYLCHLORIDE
6-Bromo-m-anisoyl chloride
7-Bromobenzo[b]thiophene

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

MFCD00219937 [DBID]
CCRIS 4693 [DBID]
ZINC02559215 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      175-177 deg C / 15 mm (337.6447-340.3049 °C / 760 mmHg) Alfa Aesar
      175-177 °C / 15 mm (337.6447-340.3049 °C / 760 mmHg) Alfa Aesar A19164
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar A19164
      34 Alfa Aesar A19164
      8 Alfa Aesar A19164
      Danger Alfa Aesar A19164
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A19164
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A19164
      H314 Alfa Aesar A19164
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A19164

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

Density: 1.6±0.1 g/cm3
Boiling Point: 299.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.8±21.8 °C
Index of Refraction: 1.566
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.79
ACD/KOC (pH 5.5): 904.83
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.79
ACD/KOC (pH 7.4): 904.83
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 156.0±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00473 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):  209.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103 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 :   3.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.525E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -3.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3570
   Biowin6 (MITI Non-Linear Model):   0.1866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.631 Pa (0.00473 mm Hg)
  Log Koa (Koawin est  ): 6.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  4.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  3.98E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4275 E-12 cm3/molecule-sec
      Half-Life =     3.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.68
      Log Koc:  1.783 

 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 = 1.154 (BCF = 14.25)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      299.9  hours   (12.5 days)
    Half-Life from Model Lake :       3404  hours   (141.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            74.9         1000       
   Water     23.8            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 945 hr

Click to predict properties on the Chemicalize site


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