1,3-Dibromopropane C3H6Br2 structure

C3H6Br2 structure
Molecular Formula C3H6Br2
Average mass 201.888 Da
Density 1.9±0.1 g/cm3
Boiling Point 167.0±0.0 °C at 760 mmHg
Flash Point 54.4±0.0 °C
Molar Refractivity 31.4±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 36.0±3.0 dyne/cm
Molar Volume 104.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to slightly yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 473 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-22-36/38-51/53 Alfa Aesar A14687
      26-36/37-57-60 Alfa Aesar A14687
      3 Alfa Aesar A14687
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14687
      H226-H302-H315-H319-H411 Alfa Aesar A14687
      P210-P280-P303+P361+P353-P305+P351+P338-P403+P235-P501a Alfa Aesar A14687
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14687
  • Gas Chromatography
    • Retention Index (Kovats):

      912 (estimated with error: 62) NIST Spectra mainlib_228964, replib_133640, replib_107302
      936 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 109648; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      971 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 120 C; CAS no: 109648; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      989 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 15 m; Column type: Capillary; Start T: 160 C; CAS no: 109648; Active phase: SE-54; Carrier gas: Ar; Phase thickness: 2.4 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1419 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 109648; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1422 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 109648; Active phase: PEG-40M; Carrier gas: Ar; Phase thickness: 0.10 um; Data type: Kovats RI; Authors: Grigor’eva, D.N.; Vasil’ev, A.V.; Golovnya, R.V., Effect of the temperature on the retention indices in homologous series of bifunctional compounds under capillary gas chromatography conditions, J. Anal. Chem. USSR (Engl. Transl.), 48(7), 1993, 817-822, In original 1167-1174.) NIST Spectra nist ri
      1460 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 109648; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      950.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 109648; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      920.2 (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: 109648; 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
      937.9 (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: 109648; 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
      937.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 109648; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      963.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 109648; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
    • Retention Index (Linear):

      955 (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: 109648; 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: 1.9±0.1 g/cm3
Boiling Point: 167.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.68
ACD/KOC (pH 5.5): 519.68
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.68
ACD/KOC (pH 7.4): 519.68
Polar Surface Area: 0 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 104.4±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) = 2.50
 Log Kow (Exper. database match) = 2.37
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods)
 MP (exp database): -34.2 deg C
 BP (exp database): 167.3 deg C
 VP (exp database): 1.36E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 404.9
 log Kow used: 2.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1700 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 639.17 mg/L
 Wat Sol (Exper. database match) = 1700.00
 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 : 1.72E-003 atm-m3/mole
 Group Method: 2.18E-004 atm-m3/mole
 Exper Database: 8.88E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.555E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (exp database)
 Log Kaw used: -1.440 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.810
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5591
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8109 (weeks )
 Biowin4 (Primary Survey Model) : 3.6272 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4533
 Biowin6 (MITI Non-Linear Model): 0.0420
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.6322
 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): 181 Pa (1.36 mm Hg)
 Log Koa (Koawin est ): 3.810
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-008 
 Octanol/air (Koa) model: 1.58E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-007 
 Mackay model : 1.32E-006 
 Octanol/air (Koa) model: 1.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8410 E-12 cm3/molecule-sec
 Half-Life = 12.719 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.61E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.229E-007 L/mol-sec
 Kb Half-Life at pH 8: 5.193E+004 years 
 Kb Half-Life at pH 7: 5.193E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.125 (BCF = 13.33)
 log Kow used: 2.37 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000888 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.387 hours
 Half-Life from Model Lake : 145.2 hours (6.049 days)

 Removal In Wastewater Treatment:
 Total removal: 29.11 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 26.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 20.5 305 1000 
 Water 27.5 360 1000 
 Soil 51.9 720 1000 
 Sediment 0.157 3.24e+003 0 
 Persistence Time: 262 hr




 

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