1-brom-4-methylpentan C6H13Br structure

Flashcard maker : Matthew Carle

Molecular Formula C6H13Br
Average mass 165.071 Da
Density 1.2±0.1 g/cm3
Boiling Point 147.5±0.0 °C at 760 mmHg
Flash Point 40.1±10.4 °C
Molar Refractivity 37.5±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 141.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Gravity:

      1.17 g/mL Fluorochem
      1.17 g/l Fluorochem 113000
  • Gas Chromatography
    • Retention Index (Kovats):

      850 (estimated with error: 62) NIST Spectra mainlib_231326, replib_58820, replib_113267
      945 (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: 626880; 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
      954 (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: 626880; 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
      967 (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: 626880; 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
      1089 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 626880; 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
      1113 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 626880; 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
      1124 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 626880; 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):

      901 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 626880; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 147.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 40.1±10.4 °C
Index of Refraction: 1.445
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.99
ACD/KOC (pH 5.5): 1521.89
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.99
ACD/KOC (pH 7.4): 1521.89
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 141.1±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) = 3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 134.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): -53.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 59.35
 log Kow used: 3.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 130.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.50E-002 atm-m3/mole
 Group Method: 3.88E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.342E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.56 (KowWin est)
 Log Kaw used: 0.156 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.404
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6228
 Biowin2 (Non-Linear Model) : 0.0223
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8633 (weeks )
 Biowin4 (Primary Survey Model) : 3.6450 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4162
 Biowin6 (MITI Non-Linear Model): 0.1724
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9481
 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): 785 Pa (5.89 mm Hg)
 Log Koa (Koawin est ): 3.404
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.82E-009 
 Octanol/air (Koa) model: 6.22E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-007 
 Mackay model : 3.06E-007 
 Octanol/air (Koa) model: 4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9839 E-12 cm3/molecule-sec
 Half-Life = 2.146 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.753 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.22E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 230.3
 Log Koc: 2.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.576E-009 L/mol-sec
 Kb Half-Life at pH 8: 1.394E+007 years 
 Kb Half-Life at pH 7: 1.394E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.040 (BCF = 109.6)
 log Kow used: 3.56 (estimated)

 Volatilization from Water:
 Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.33 hours
 Half-Life from Model Lake : 122.2 hours (5.094 days)

 Removal In Wastewater Treatment:
 Total removal: 94.13 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 8.18 percent
 Total to Air: 85.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.2 51.5 1000 
 Water 38.6 360 1000 
 Soil 39.3 720 1000 
 Sediment 1.94 3.24e+003 0 
 Persistence Time: 160 hr




 

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