1-Bromopropane C3H7Br structure

C3H7Br structure
Molecular Formula C3H7Br
Average mass 122.992 Da
Density 1.3±0.1 g/cm3
Boiling Point 71.7±3.0 °C at 760 mmHg
Flash Point 25.6±0.0 °C
Molar Refractivity 23.7±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 24.8±3.0 dyne/cm
Molar Volume 91.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar A10461
      53-45 Alfa Aesar A10461
      60-11-36/37/38-48/20-63-67 Alfa Aesar A10461
      Danger Alfa Aesar A10461
      DANGER: FLAMMABLE, possible reproductive hazard, irritant Alfa Aesar A10461
      H225-H360FD-H373-H315-H319-H335-H336 Alfa Aesar A10461
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A10461
  • Gas Chromatography
    • Retention Index (Kovats):

      616 (estimated with error: 62) NIST Spectra mainlib_230213, replib_20557, replib_58815
      591 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 106945; 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
      627.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 106945; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      627.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 106945; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      629 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 106945; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      614.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 106945; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      629.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 106945; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      635 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 106945; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      649 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 106945; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      597 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 106945; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      601 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 106945; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      606 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 106945; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      610 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 106945; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      627 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 106945; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
      640 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 106945; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      614 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 106945; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 106945; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
      618 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 106945; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164.) NIST Spectra nist ri
      616.4 (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: 106945; 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
      632 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 106945; 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
      629.3 (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: 106945; 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
      613.6 (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: 106945; 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
      624.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 106945; 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
      636.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 106945; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 71.7±3.0 °C at 760 mmHg
Vapour Pressure: 133.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.8±0.0 kJ/mol
Flash Point: 25.6±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.86
ACD/KOC (pH 5.5): 347.15
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.86
ACD/KOC (pH 7.4): 347.15
Polar Surface Area: 0 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 91.2±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) = 2.16
 Log Kow (Exper. database match) = 2.10
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 77.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 137 (Mean VP of Antoine & Grain methods)
 MP (exp database): -110 deg C
 BP (exp database): 71.1 deg C
 VP (exp database): 1.11E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1574
 log Kow used: 2.10 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2450 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2371.2 mg/L
 Wat Sol (Exper. database match) = 2450.00
 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 : 1.50E-002 atm-m3/mole
 Group Method: 1.14E-002 atm-m3/mole
 Exper Database: 7.32E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.409E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.10 (exp database)
 Log Kaw used: -0.524 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.624
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6428
 Biowin2 (Non-Linear Model) : 0.0399
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9563 (weeks )
 Biowin4 (Primary Survey Model) : 3.7057 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5422
 Biowin6 (MITI Non-Linear Model): 0.3312
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1676
 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): 1.48E+004 Pa (111 mm Hg)
 Log Koa (Koawin est ): 2.624
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.03E-010 
 Octanol/air (Koa) model: 1.03E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.32E-009 
 Mackay model : 1.62E-008 
 Octanol/air (Koa) model: 8.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9186 E-12 cm3/molecule-sec
 Half-Life = 11.644 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.509E-009 L/mol-sec
 Kb Half-Life at pH 8: 4.870E+006 years 
 Kb Half-Life at pH 7: 4.870E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.917 (BCF = 8.26)
 log Kow used: 2.10 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00732 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.22 hours
 Half-Life from Model Lake : 106.3 hours (4.429 days)

 Removal In Wastewater Treatment:
 Total removal: 74.39 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.99 percent
 Total to Air: 73.36 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.1 218 1000 
 Water 44.8 360 1000 
 Soil 12 720 1000 
 Sediment 0.177 3.24e+003 0 
 Persistence Time: 141 hr




 

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