Methyl 2-bromopropanoate C4H7BrO2 structure

C4H7BrO2 structure
Molecular Formula C4H7BrO2
Average mass 167.001 Da
Density 1.5±0.1 g/cm3
Boiling Point 145.9±8.0 °C at 760 mmHg
Flash Point 51.7±0.0 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 32.1±3.0 dyne/cm
Molar Volume 111.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10/1/1934 12:00:00 AM Alfa Aesar A19558
      10-34 Alfa Aesar A19558
      3 Alfa Aesar A19558
      7-20-26-33-36/37/39-45-60 Alfa Aesar A19558
      Danger Alfa Aesar A19558
      Danger Biosynth W-105625
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A19558
      GHS02; GHS05; GHS07 Biosynth W-105625
      H226; H314; H335 Biosynth W-105625
      H314-H226 Alfa Aesar A19558
      Oct-34 Alfa Aesar A19558
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A19558
      P261; P280; P305+P351+P338; P310 Biosynth W-105625
  • Gas Chromatography
    • Retention Index (Kovats):

      818 (estimated with error: 89) NIST Spectra mainlib_107366, replib_234989, replib_71100
      838 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 19 m; Column type: Capillary; Start T: 100 C; CAS no: 5445170; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Horna, A.; Taborsky, J.; Churacek, J.; Dufka, O., Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives, J. Chromatogr., 348, 1985, 141-149.) NIST Spectra nist ri
      836 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 5445170; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 262, 1983, 316-320.) NIST Spectra nist ri
      824 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 5445170; Active phase: E-301; Carrier gas: He; Substrate: Celite 545 (0.20-0.50 mm); Data type: Kovats RI; Authors: Shashkova, A.A.; Znamenskaia, A.P.; Pas’ko, L.Ya., Investigation of esters of odd series halohenated acids with Kovats indices, Gazovaya Khromatografiya, , 1969, 40-47.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 145.9±8.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 94.64
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.05
ACD/KOC (pH 7.4): 94.64
Polar Surface Area: 26 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 111.6±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) = 1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 140.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -41.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.26 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6829
 log Kow used: 1.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20314 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.014E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.13 (KowWin est)
 Log Kaw used: -2.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.090
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7960
 Biowin2 (Non-Linear Model) : 0.5680
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9993 (weeks )
 Biowin4 (Primary Survey Model) : 3.8711 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6059
 Biowin6 (MITI Non-Linear Model): 0.3855
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0420
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 768 Pa (5.76 mm Hg)
 Log Koa (Koawin est ): 4.090
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.91E-009 
 Octanol/air (Koa) model: 3.02E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.41E-007 
 Mackay model : 3.12E-007 
 Octanol/air (Koa) model: 2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3670 E-12 cm3/molecule-sec
 Half-Life = 29.148 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.27E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.14
 Log Koc: 1.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.909E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.757 days 
 Kb Half-Life at pH 7: 27.573 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.173 (BCF = 1.491)
 log Kow used: 1.13 (estimated)

 Volatilization from Water:
 Henry LC: 2.68E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 29.55 hours (1.231 days)
 Half-Life from Model Lake : 430.7 hours (17.95 days)

 Removal In Wastewater Treatment:
 Total removal: 3.33 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 1.45 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.5 700 1000 
 Water 39.9 360 1000 
 Soil 49.5 720 1000 
 Sediment 0.0824 3.24e+003 0 
 Persistence Time: 357 hr


Click to predict properties on the Chemicalize site

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