1-Bromo-2-methylpropane C4H9Br structure – Flashcards

Flashcard maker : Judith Simpson

Molecular Formula C4H9Br
Average mass 137.018 Da
Density 1.3±0.1 g/cm3
Boiling Point 90.7±8.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 28.3±0.3 cm3
Polarizability 11.2±0.5 10-24cm3
Surface Tension 24.6±3.0 dyne/cm
Molar Volume 108.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -118 °C Alfa Aesar
      -118 °C Jean-Claude Bradley Open Melting Point Dataset 303
      -117 °C Jean-Claude Bradley Open Melting Point Dataset 13748
      -119 °C Jean-Claude Bradley Open Melting Point Dataset 21186
      -118 °C Alfa Aesar B23854
      -117.4 °C Biosynth J-504405
      -119 °C LabNetwork LN00224680
    • Experimental Boiling Point:

      90-92 °C Alfa Aesar
      90-92 °C Alfa Aesar B23854
      90.7 °C Biosynth J-504405
      90-92 °C LabNetwork LN00224680
    • Experimental Flash Point:

      18 °C Alfa Aesar
      18 °C Alfa Aesar
      18 °F (-7.7778 °C)
      Alfa Aesar B23854
      18 °C LabNetwork LN00224680
    • Experimental Gravity:

      20 g/mL Merck Millipore 1259
      20 g/l Merck Millipore 1259, 801549
      1.255 g/mL Alfa Aesar B23854
      18.3 g/mL Biosynth J-504405
    • Experimental Refraction Index:

      1.435 Alfa Aesar B23854
    • Experimental Solubility:

      -2.43 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      Slightly soluble in water. Miscible with alcohol, ether Alfa Aesar B23854
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar B23854
      3 Alfa Aesar B23854
      7-26-33-37-43 Alfa Aesar B23854
      Danger Alfa Aesar B23854
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23854
      H225-H315-H319-H335 Alfa Aesar B23854
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23854
  • Gas Chromatography
    • Retention Index (Kovats):

      651 (estimated with error: 62) NIST Spectra mainlib_227727, replib_21078, replib_58847, replib_163852
      666 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      671 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      676 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      680 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 100 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      672 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      673 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      674 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      675 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      677 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 65 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      679 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 78 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 100 C; CAS no: 78773; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      681 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 100 C; CAS no: 78773; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      682 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 78773; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      686 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 100 C; CAS no: 78773; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      699 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 78773; 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
      711 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 78773; 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
    • Retention Index (Normal Alkane):

      677 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78773; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      677.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 78773; Active phase: Silicone oil; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hepburn, D.R.; Hudson, H.R., Gas chromatography of alkyl halides on a silicone oil capillary column, J. Chromatogr., 103, 1975, 166-169.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 90.7±8.0 °C at 760 mmHg
Vapour Pressure: 62.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.3±0.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 28.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.32
ACD/KOC (pH 5.5): 516.61
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.32
ACD/KOC (pH 7.4): 516.61
Polar Surface Area: 0 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 108.1±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) = 2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 87.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -78.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 62 (Mean VP of Antoine & Grain methods)
 MP (exp database): -119 deg C
 BP (exp database): 91.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 543.9
 log Kow used: 2.58 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 507 mg/L (18 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1285.6 mg/L
 Wat Sol (Exper. database match) = 507.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.99E-002 atm-m3/mole
 Group Method: 1.94E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.055E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.58 (KowWin est)
 Log Kaw used: -0.090 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.670
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6361
 Biowin2 (Non-Linear Model) : 0.0329
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9253 (weeks )
 Biowin4 (Primary Survey Model) : 3.6854 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4008
 Biowin6 (MITI Non-Linear Model): 0.1656
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8962
 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): 7.93E+003 Pa (59.5 mm Hg)
 Log Koa (Koawin est ): 2.670
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-010 
 Octanol/air (Koa) model: 1.15E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-008 
 Mackay model : 3.03E-008 
 Octanol/air (Koa) model: 9.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5486 E-12 cm3/molecule-sec
 Half-Life = 6.907 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 82.881 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.2E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.203E-010 L/mol-sec
 Kb Half-Life at pH 8: 1.826E+008 years 
 Kb Half-Life at pH 7: 1.826E+009 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.283 (BCF = 19.2)
 log Kow used: 2.58 (estimated)

 Volatilization from Water:
 Henry LC: 0.0194 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.23 hours
 Half-Life from Model Lake : 111.6 hours (4.649 days)

 Removal In Wastewater Treatment:
 Total removal: 88.39 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.38 percent
 Total to Air: 86.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 41.6 166 1000 
 Water 45.6 360 1000 
 Soil 12.4 720 1000 
 Sediment 0.362 3.24e+003 0 
 Persistence Time: 136 hr




 

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