2-Bromopentane C5H11Br structure

C5H11Br structure
Molecular Formula C5H11Br
Average mass 151.045 Da
Density 1.2±0.1 g/cm3
Boiling Point 118.3±8.0 °C at 760 mmHg
Flash Point 20.6±0.0 °C
Molar Refractivity 32.9±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 25.7±3.0 dyne/cm
Molar Volume 124.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar A17205
      16-26-29-37 Alfa Aesar A17205
      3 Alfa Aesar A17205
      Danger Alfa Aesar A17205
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17205
      H225-H315-H319-H335 Alfa Aesar A17205
      P210-P280g-P273-P305+P351+P338 Alfa Aesar A17205
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 62) NIST Spectra mainlib_64013, replib_4730
      976 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107813; 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
      986 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107813; 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
      999 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107813; 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):

      769.5 (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: 107813; 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
      786 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107813; 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
      778.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 107813; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      772.5 (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: 107813; 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):

      984 (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: 107813; 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
      994 (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: 107813; 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: 1.2±0.1 g/cm3
Boiling Point: 118.3±8.0 °C at 760 mmHg
Vapour Pressure: 20.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 20.6±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.47
ACD/KOC (pH 5.5): 854.30
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.47
ACD/KOC (pH 7.4): 854.30
Polar Surface Area: 0 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 124.6±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) = 3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 21 (Mean VP of Antoine & Grain methods)
 MP (exp database): -95.5 deg C
 BP (exp database): 117.4 deg C
 VP (exp database): 2.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 180.4
 log Kow used: 3.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 411.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.64E-002 atm-m3/mole
 Group Method: 2.23E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.314E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.07 (KowWin est)
 Log Kaw used: 0.033 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.037
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6295
 Biowin2 (Non-Linear Model) : 0.0271
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8943 (weeks )
 Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4085
 Biowin6 (MITI Non-Linear Model): 0.1690
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9222
 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): 2.84E+003 Pa (21.3 mm Hg)
 Log Koa (Koawin est ): 3.037
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.06E-009 
 Octanol/air (Koa) model: 2.67E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.82E-008 
 Mackay model : 8.45E-008 
 Octanol/air (Koa) model: 2.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5753 E-12 cm3/molecule-sec
 Half-Life = 4.153 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 49.840 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.13E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 124.9
 Log Koc: 2.096 

 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 = 1.662 (BCF = 45.87)
 log Kow used: 3.07 (estimated)

 Volatilization from Water:
 Henry LC: 0.0223 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.286 hours
 Half-Life from Model Lake : 117.1 hours (4.879 days)

 Removal In Wastewater Treatment:
 Total removal: 89.87 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 3.25 percent
 Total to Air: 86.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 31.1 99.7 1000 
 Water 41.7 360 1000 
 Soil 26.4 720 1000 
 Sediment 0.796 3.24e+003 0 
 Persistence Time: 148 hr




 

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