2-Bromoisobutyryl bromide C4H6Br2O structure – Flashcards

Flashcard maker : Sarah Taylor

Molecular Formula C4H6Br2O
Average mass 229.898 Da
Density 1.9±0.1 g/cm3
Boiling Point 163.0±0.0 °C at 760 mmHg
Flash Point 61.8±6.4 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 39.3±3.0 dyne/cm
Molar Volume 118.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      162-164 °C Oakwood
      162-164 °C LabNetwork LN00227303
    • Experimental Boiling Point:

      160-162 °C Alfa Aesar
      160-162 °C Alfa Aesar B24249
      162-164 °C LabNetwork LN00227303
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar B24249
      110 °C LabNetwork LN00227303
    • Experimental Gravity:

      1.86 g/mL Alfa Aesar B24249
      1.86 g/mL Oakwood
    • Experimental Refraction Index:

      1.507 Alfa Aesar B24249
  • Miscellaneous
    • Safety:

      14-34 Alfa Aesar B24249
      26-36/37/39-45 Alfa Aesar B24249
      8 Alfa Aesar B24249
      Danger Alfa Aesar B24249
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar B24249
      H314-EUH014 Alfa Aesar B24249
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24249
  • Gas Chromatography
    • Retention Index (Kovats):

      1063 (estimated with error: 89) NIST Spectra mainlib_230093, replib_73388

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 61.8±6.4 °C
Index of Refraction: 1.522
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.07
ACD/KOC (pH 5.5): 318.82
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.07
ACD/KOC (pH 7.4): 318.82
Polar Surface Area: 17 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 118.1±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) = 0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 194.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods)
 BP (exp database): 163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5934
 log Kow used: 0.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20412 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 : 7.93E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.463E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (KowWin est)
 Log Kaw used: -2.489 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.319
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4080
 Biowin2 (Non-Linear Model) : 0.0016
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5080 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3980 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1934
 Biowin6 (MITI Non-Linear Model): 0.0144
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7018
 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): 351 Pa (2.63 mm Hg)
 Log Koa (Koawin est ): 3.319
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.56E-009 
 Octanol/air (Koa) model: 5.12E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.09E-007 
 Mackay model : 6.84E-007 
 Octanol/air (Koa) model: 4.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3346 E-12 cm3/molecule-sec
 Half-Life = 31.970 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.741
 Log Koc: 0.989 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.83 (estimated)

 Volatilization from Water:
 Henry LC: 7.93E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 12.74 hours
 Half-Life from Model Lake : 266.1 hours (11.09 days)

 Removal In Wastewater Treatment:
 Total removal: 5.79 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 3.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.2 767 1000 
 Water 47.4 900 1000 
 Soil 39.3 1.8e+003 1000 
 Sediment 0.0971 8.1e+003 0 
 Persistence Time: 411 hr


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