Isoamyl bromide 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 32.2±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:

      10-36/37/38-51/53 Alfa Aesar A14492
      23-26-37-57 Alfa Aesar A14492
      3 Alfa Aesar A14492
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14492
      H226-H315-H319-H335-H411 Alfa Aesar A14492
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14492
      Warning Alfa Aesar A14492
  • Gas Chromatography
    • Retention Index (Kovats):

      750 (estimated with error: 62) NIST Spectra mainlib_227752, replib_4732
      853 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107824; Active phase: Apiezon L; 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
      856 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107824; Active phase: Apiezon L; 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
      867 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107824; Active phase: Apiezon L; 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
      1002 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 107824; 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
      1009 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 107824; 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
      991 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 107824; 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):

      794 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 107824; 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
    • Retention Index (Linear):

      796 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 107824; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 32.2±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): 2.79
ACD/BCF (pH 5.5): 77.08
ACD/KOC (pH 5.5): 780.36
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.08
ACD/KOC (pH 7.4): 780.36
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): 18.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -112 deg C
 BP (exp database): 120.4 deg C
 VP (exp database): 3.46E+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 (Exper. database match) = 196 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 411.53 mg/L
 Wat Sol (Exper. database match) = 196.00
 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 : 2.64E-002 atm-m3/mole
 Group Method: 2.74E-002 atm-m3/mole
 Exper Database: 3.46E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.038E-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: 0.151 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.919
 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): 4.61E+003 Pa (34.6 mm Hg)
 Log Koa (Koawin est ): 2.919
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.5E-010 
 Octanol/air (Koa) model: 2.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.35E-008 
 Mackay model : 5.2E-008 
 Octanol/air (Koa) model: 1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5709 E-12 cm3/molecule-sec
 Half-Life = 2.995 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 35.944 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.78E-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 : 2.621E-009 L/mol-sec
 Kb Half-Life at pH 8: 8.380E+006 years 
 Kb Half-Life at pH 7: 8.380E+007 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: 0.0346 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.275 hours
 Half-Life from Model Lake : 117 hours (4.873 days)

 Removal In Wastewater Treatment:
 Total removal: 93.20 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.13 percent
 Total to Air: 90.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 31.1 71.9 1000 
 Water 47.6 360 1000 
 Soil 20.4 720 1000 
 Sediment 0.907 3.24e+003 0 
 Persistence Time: 130 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out