2-Bromobutane C4H9Br structure – Flashcards

Flashcard maker : Anthony Richie

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 21.1±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
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -112 °C SynQuest
      -112 °C Alfa Aesar
      -112 °C Jean-Claude Bradley Open Melting Point Dataset 13750, 2215, 21187
      -112 °C Alfa Aesar A15069
      -112 °C SynQuest 62457, 1100-9-X1
      -112 °C LabNetwork LN00194157
    • Experimental Boiling Point:

      91-92 °C Alfa Aesar
      91-92 °C Alfa Aesar A15069
      91-92 °C SynQuest 62457, 1100-9-X1
      91 °C (Literature) LabNetwork LN00194157
    • Experimental Flash Point:

      13 °C Alfa Aesar
      13 °C Alfa Aesar
      13 °F (-10.5556 °C)
      Alfa Aesar A15069
      13 °C SynQuest 62457, 1100-9-X1
      21 °C LabNetwork LN00194157
    • Experimental Gravity:

      20 g/mL Merck Millipore 1258
      20 g/l Merck Millipore 1258, 801548
      1.26 g/mL Alfa Aesar A15069
      1.255 g/mL SynQuest 1100-9-X1
      1.25 g/mL Fluorochem
      1.25 g/l Fluorochem BR1044
    • Experimental Refraction Index:

      1.4369 Alfa Aesar A15069
      1.44 SynQuest 62457, 1100-9-X1
  • Miscellaneous
    • Safety:

      10-52/53-66-67 Alfa Aesar A15069
      16-23-61 Alfa Aesar A15069
      3 Alfa Aesar A15069
      Danger Alfa Aesar A15069
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar A15069
      H225-H336-H412-EUH066 Alfa Aesar A15069
      Highly Flammable/Light Sensitive SynQuest 1100-9-X1, 62457
      P210-P261-P273 Alfa Aesar A15069
  • Gas Chromatography
    • Retention Index (Kovats):

      651 (estimated with error: 62) NIST Spectra mainlib_227728, replib_107633, replib_3432
      660 (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: 78762; 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
      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: 49 C; CAS no: 78762; 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
      670 (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: 78762; 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
      674 (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: 78762; 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
      692 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 78762; 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
      703 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 78762; 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
      890 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      900 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      913 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 78762; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      674 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 78762; 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
      672.8 (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: 78762; 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
      689 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 78762; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      660 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 78762; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
      667.7 (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: 78762; 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
    • Retention Index (Linear):

      905 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 78762; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 30.8±0.0 kJ/mol
Flash Point: 21.1±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): 2.44
ACD/BCF (pH 5.5): 41.92
ACD/KOC (pH 5.5): 504.60
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.92
ACD/KOC (pH 7.4): 504.60
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): 61.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -112 deg C
 BP (exp database): 91.2 deg C
 VP (exp database): 5.70E+01 mm Hg at 25 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 Estimate from Fragments:
 Wat Sol (v1.01 est) = 1285.6 mg/L

 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: 1.58E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.045E-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): 7.6E+003 Pa (57 mm Hg)
 Log Koa (Koawin est ): 2.670
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.95E-010 
 Octanol/air (Koa) model: 1.15E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.43E-008 
 Mackay model : 3.16E-008 
 Octanol/air (Koa) model: 9.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3276 E-12 cm3/molecule-sec
 Half-Life = 8.057 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 96.678 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.29E-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 : 1.418E-007 L/mol-sec
 Kb Half-Life at pH 8: 1.549E+005 years 
 Kb Half-Life at pH 7: 1.549E+006 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: 0.0158 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.238 hours
 Half-Life from Model Lake : 111.7 hours (4.652 days)

 Removal In Wastewater Treatment:
 Total removal: 86.15 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.43 percent
 Total to Air: 84.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 41.5 193 1000 
 Water 43.9 360 1000 
 Soil 14.3 720 1000 
 Sediment 0.348 3.24e+003 0 
 Persistence Time: 142 hr




 

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