1-Bromohexadecane C16H33Br structure

C16H33Br structure
Molecular Formula C16H33Br
Average mass 305.337 Da
Density 1.0±0.1 g/cm3
Boiling Point 335.5±5.0 °C at 760 mmHg
Flash Point 139.8±10.5 °C
Molar Refractivity 83.9±0.3 cm3
Polarizability 33.3±0.5 10-24cm3
Surface Tension 30.9±3.0 dyne/cm
Molar Volume 305.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1908 (estimated with error: 62) NIST Spectra mainlib_228693, replib_154994, replib_113151
    • Retention Index (Normal Alkane):

      1967.5 (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: 112823; 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
      1957 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 112823; 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):

      1965 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 112823; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2220 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112823; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2258 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 112823; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      2237 (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: 112823; 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: 1.0±0.1 g/cm3
Boiling Point: 335.5±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 139.8±10.5 °C
Index of Refraction: 1.461
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1316399.25
ACD/LogD (pH 7.4): 8.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1316399.25
Polar Surface Area: 0 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 305.8±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) = 8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000568 (Modified Grain method)
 MP (exp database): 18 deg C
 BP (exp database): 336 deg C
 VP (exp database): 4.85E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0005789
 log Kow used: 8.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00061464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.95E-001 atm-m3/mole
 Group Method: 1.02E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.942E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.54 (KowWin est)
 Log Kaw used: 1.386 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.154
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6644
 Biowin2 (Non-Linear Model) : 0.0193
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8517 (weeks )
 Biowin4 (Primary Survey Model) : 3.7116 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6421
 Biowin6 (MITI Non-Linear Model): 0.4053
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1877
 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): 0.00647 Pa (4.85E-005 mm Hg)
 Log Koa (Koawin est ): 7.154
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000464 
 Octanol/air (Koa) model: 3.5E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0165 
 Mackay model : 0.0358 
 Octanol/air (Koa) model: 0.00028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.1228 E-12 cm3/molecule-sec
 Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.712 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.252E+005
 Log Koc: 5.097 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.509E-009 L/mol-sec
 Kb Half-Life at pH 8: 1.456E+007 years 
 Kb Half-Life at pH 7: 1.456E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.197 (BCF = 15.73)
 log Kow used: 8.54 (estimated)

 Volatilization from Water:
 Henry LC: 1.02 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.784 hours
 Half-Life from Model Lake : 166 hours (6.916 days)

 Removal In Wastewater Treatment:
 Total removal: 94.34 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 91.52 percent
 Total to Air: 2.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.437 13.4 1000 
 Water 3.75 360 1000 
 Soil 27.9 720 1000 
 Sediment 67.9 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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