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ChemSpider 2D Image | Bromoethane | C2H5Br

Bromoethane

  • Molecular FormulaC2H5Br
  • Average mass108.965 Da
  • Monoisotopic mass107.957458 Da
  • ChemSpider ID6092

More details:



Featured data source



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

106-96-7 [RN]
1-BROMO-ETHANE
203-447-1 [EINECS]
209-672-1 [EINECS]
222-944-4 [EINECS]
3675-63-6 [RN]
590-17-0 [RN]
Bromethan [German] [ACD/IUPAC Name]
Bromoethane [ACD/IUPAC Name]
Bromoéthane [French] [ACD/IUPAC Name]
More...

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

07K08J16VK [DBID]
F3H7ZXK9ZU [DBID]
KH6475000 [DBID]
LI8384T9PH [DBID]
MFCD00000232 [DBID]
. [DBID]
03150_FLUKA [DBID]
124052_SIAL [DBID]
239607_SIAL [DBID]
AI3-04462 [DBID]
More...
  • Experimental Physico-chemical Properties
  • 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      colourless liquid with an ether-like odour OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Organobromide; Bromide Compound; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1784
      ORL-RAT LD50 1350 mg kg-1, IPR-RAT LD50 1750 mg kg-1, IPR-MUS LD50 2850 mg kg-1 OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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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