Bromoethane C2H5Br structure

Flashcard maker : Brenda Gannon

Molecular Formula C2H5Br
Average mass 108.965 Da
Density 1.5±0.1 g/cm3
Boiling Point 39.2±3.0 °C at 760 mmHg
Flash Point -23.3±0.0 °C
Molar Refractivity 19.0±0.3 cm3
Polarizability 7.6±0.5 10-24cm3
Surface Tension 23.1±3.0 dyne/cm
Molar Volume 74.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -119 °C Alfa Aesar
      -119 °C Oxford University Chemical Safety Data (No longer updated) More details
      -118.6 °C Jean-Claude Bradley Open Melting Point Dataset 21318
      -119 °C Jean-Claude Bradley Open Melting Point Dataset 13392, 13393, 15631, 6581
      -119 °C Alfa Aesar A12804
      -119 °C SynQuest 1100-9-04
      -119 °C LabNetwork LN00195891
    • Experimental Boiling Point:

      37-39 °C Alfa Aesar
      101 F (38.3333 °C)
      NIOSH KH6475000
      38 °C Oxford University Chemical Safety Data (No longer updated) More details
      37-39 °C Alfa Aesar A12804
      37-40 °C SynQuest 1100-9-04
      37-40 °C LabNetwork LN00195891
    • Experimental Ionization Potent:

      10.29 Ev NIOSH KH6475000
    • Experimental Vapor Pressure:

      375 mmHg NIOSH KH6475000
    • Experimental Flash Point:

      -23 °C Alfa Aesar
      <4 F (<-15.5556 °C)
      NIOSH KH6475000
      -23 °C Oxford University Chemical Safety Data (No longer updated) More details
      -23 °C Alfa Aesar
      -23 °F (-30.5556 °C)
      Alfa Aesar A12804
      -23 °C SynQuest 1100-9-04
      -23 °C LabNetwork LN00195891
    • Experimental Freezing Point:

      -182 F (-118.8889 °C)
      NIOSH KH6475000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1177
      20 g/l Merck Millipore 1177, 800871
      1.461 g/mL Alfa Aesar A12804
      1.46 g/mL SynQuest 1100-9-04
      1.46 g/mL Fluorochem
      1.46 g/l Fluorochem BR1065
    • Experimental Refraction Index:

      1.4235 Alfa Aesar A12804
      1.425 SynQuest 1100-9-04
    • Experimental Solubility:

      0.9% NIOSH KH6475000
  • Miscellaneous
    • Appearance:

      Colorless to yellow liquid with an ether-like odor. [Note: A gas above 101F.] NIOSH KH6475000
      colourless liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Readily forms explosive mixtureswith air. Note low flash point. Incompatible with alkali metals,aluminium, magnesium, strong bases, water, strong oxidizing agents.May be ligh
      t sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1350 mg kg-1, IPR-RAT LD50 1750 mg kg-1, IPR-MUS LD50 2850 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/22-40 Alfa Aesar A12804
      36/37 Alfa Aesar A12804
      6.1 Alfa Aesar A12804
      Danger Alfa Aesar A12804
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12804
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A12804
      H225-H351-H302-H332 Alfa Aesar A12804
      P210-P261-P280-P303+P361+P353-P405-P501a Alfa Aesar A12804
      Safety glasses, good ventilation. Remove all sources of ignitionfrom the working area. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Highly Flammable/Harmful/Carcinogenic/Light Sensitive/Keep Cold SynQuest 1100-9-04
      Toxic/Highly Flammable/Harmful/Light Sensitive/Keep Cold SynQuest 1100-9-04
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KH6475000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KH6475000
    • Symptoms:

      Irritation eyes, skin, respiratory system; central nervous system depression; pulmonary edema; liver, kidney disease; cardiac arrhythmias, cardiac arrest NIOSH KH6475000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys, cardiovascular system, central nervous system NIOSH KH6475000
    • Incompatibility:

      Chemically-active metals such as sodium, potassium, calcium, powdered aluminum, zinc & magnesium NIOSH KH6475000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH KH6475000
    • Exposure Limits:

      NIOSH REL : See Appendix D See ICSC CARD: 1378 OSHA PEL ?: TWA 200 ppm (890 mg/m 3 ) NIOSH KH6475000
  • Gas Chromatography
    • Retention Index (Kovats):

      516 (estimated with error: 62) NIST Spectra mainlib_133179, replib_20116, replib_228012
      517 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74964; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      524 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      529 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74964; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      522 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 74964; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      519 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      484 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 74964; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      509.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 74964; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      523 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 74964; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      504 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: Squalane; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      530 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 74964; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      777.51 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74964; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      792.57 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      795.84 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74964; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      776 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 74964; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      783 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 74964; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      517.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 74964; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      511 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74964; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      514 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 74964; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164.) NIST Spectra nist ri
      517 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 74964; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      752.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 74964; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      784 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 58 m; Column type: Capillary; Start T: 100-150 C; CAS no: 74964; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Wang, Z.; Wu, C., Volatile matter of Chinese lacquer, Lin chan hua xue yu gong ye, 10(1), 1990, 39-41.) 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: 39.2±3.0 °C at 760 mmHg
Vapour Pressure: 454.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.0±0.0 kJ/mol
Flash Point: -23.3±0.0 °C
Index of Refraction: 1.423
Molar Refractivity: 19.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.08
ACD/KOC (pH 5.5): 219.28
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.08
ACD/KOC (pH 7.4): 219.28
Polar Surface Area: 0 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 74.7±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) = 1.67
 Log Kow (Exper. database match) = 1.61
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 52.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): -92.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 468 (Mean VP of Antoine & Grain methods)
 MP (exp database): -118.6 deg C
 BP (exp database): 38.5 deg C
 VP (exp database): 4.67E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4625
 log Kow used: 1.61 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9000 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7234.2 mg/L
 Wat Sol (Exper. database match) = 9000.00
 Exper. Ref: HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-002 atm-m3/mole
 Group Method: 8.10E-003 atm-m3/mole
 Exper Database: 7.49E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.451E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.61 (exp database)
 Log Kaw used: -0.514 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.124
 Log Koa (experimental database): 2.110

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6495
 Biowin2 (Non-Linear Model) : 0.0483
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9873 (weeks )
 Biowin4 (Primary Survey Model) : 3.7259 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5345
 Biowin6 (MITI Non-Linear Model): 0.3258
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1416
 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): 6.23E+004 Pa (467 mm Hg)
 Log Koa (Exp database): 2.110
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.82E-011 
 Octanol/air (Koa) model: 3.16E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.74E-009 
 Mackay model : 3.85E-009 
 Octanol/air (Koa) model: 2.53E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3241 E-12 cm3/molecule-sec
 Half-Life = 33.004 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.8E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.691E-007 L/mol-sec
 Kb Half-Life at pH 8: 1.299E+005 years 
 Kb Half-Life at pH 7: 1.299E+006 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.540 (BCF = 3.465)
 log Kow used: 1.61 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00749 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.147 hours
 Half-Life from Model Lake : 100 hours (4.168 days)

 Removal In Wastewater Treatment:
 Total removal: 74.77 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.75 percent
 Total to Air: 73.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.9 733 1000 
 Water 43.5 360 1000 
 Soil 5.57 720 1000 
 Sediment 0.11 3.24e+003 0 
 Persistence Time: 145 hr




 

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