2-Bromopropane C3H7Br structure

Flashcard maker : Rebecca Mallory

Molecular Formula C3H7Br
Average mass 122.992 Da
Density 1.3±0.1 g/cm3
Boiling Point 60.6±8.0 °C at 760 mmHg
Flash Point 19.4±0.0 °C
Molar Refractivity 23.6±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 23.2±3.0 dyne/cm
Molar Volume 91.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -89 °C SynQuest
      -89 °C Alfa Aesar
      -89 °C Jean-Claude Bradley Open Melting Point Dataset 13558, 2232, 21300
      -89 °C Alfa Aesar A12944
      -89 °C SynQuest 52356, 1100-9-02
      -89 °C Oakwood BR1118
      89 °C (Literature) LabNetwork LN00196585
    • Experimental Boiling Point:

      59-60 °C Alfa Aesar
      59-60 °C Alfa Aesar A12944
      59 °C SynQuest 52356, 1100-9-02
      59 °C Oakwood BR1118
      59 °C (Literature) LabNetwork LN00196585
    • Experimental LogP:

      2.027 Vitas-M STL146524
    • Experimental Flash Point:

      19 °C Alfa Aesar
      19 °C Alfa Aesar
      19 °F (-7.2222 °C)
      Alfa Aesar A12944
      19 °C SynQuest 52356, 1100-9-02
      19 °C Oakwood BR1118
      19 °C LabNetwork LN00196585
    • Experimental Gravity:

      20 g/mL Merck Millipore 1290
      20 g/l Merck Millipore 1290, 801668
      25 g/mL SynQuest 1100-9-02
      1.31 g/mL Alfa Aesar A12944
      1.31 g/mL SynQuest 1100-9-02
      1.31 g/mL Oakwood BR1118
    • Experimental Refraction Index:

      1.425 Alfa Aesar A12944
      1.425 SynQuest 52356, 1100-9-02
  • Miscellaneous
    • Safety:

      3 Alfa Aesar A12944
      53-45 Alfa Aesar A12944
      60-11-48/20-66 Alfa Aesar A12944
      Danger Alfa Aesar A12944
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12944
      Flammable/Harmful SynQuest 1100-9-02, 52356
      H225-H360F-H373-EUH066 Alfa Aesar A12944
      P210-P260-P280-P303+P361+P353-P405-P501a Alfa Aesar A12944
      R11,R48/20,R60 SynQuest 1100-9-02, 52356
      S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1100-9-02, 52356
      TBC SynQuest 1100-9-02
  • Gas Chromatography
    • Retention Index (Kovats):

      552 (estimated with error: 62) NIST Spectra mainlib_228307, replib_2295, replib_154992
      554 (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: 75263; 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
      558 (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: 75263; 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
      562 (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: 75263; 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
      565 (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: 75263; 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
      582 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 75263; 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
      583 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 75263; 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):

      571 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75263; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Acids for GC Analysis, Marcel Dekker, Inc., New York – Basel, 2001, 221.) NIST Spectra nist ri
      564.5 (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: 75263; 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
      591 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 75263; 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
      579.1 (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: 75263; 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
      603 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 75263; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) 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: 60.6±8.0 °C at 760 mmHg
Vapour Pressure: 205.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.3±0.0 kJ/mol
Flash Point: 19.4±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.12
ACD/KOC (pH 5.5): 298.41
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.12
ACD/KOC (pH 7.4): 298.41
Polar Surface Area: 0 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 91.6±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) = 2.08
 Log Kow (Exper. database match) = 2.14
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 62.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -91.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 214 (Mean VP of Antoine & Grain methods)
 MP (exp database): -89 deg C
 BP (exp database): 59.5 deg C
 VP (exp database): 2.16E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1455
 log Kow used: 2.14 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3180 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3973.8 mg/L
 Wat Sol (Exper. database match) = 3180.00
 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: 1.12E-002 atm-m3/mole
 Exper Database: 1.10E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.380E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (exp database)
 Log Kaw used: -0.347 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.487
 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) : 0.3931
 Biowin6 (MITI Non-Linear Model): 0.1622
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8702
 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): 2.88E+004 Pa (216 mm Hg)
 Log Koa (Koawin est ): 2.487
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.04E-010 
 Octanol/air (Koa) model: 7.53E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.76E-009 
 Mackay model : 8.33E-009 
 Octanol/air (Koa) model: 6.03E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6683 E-12 cm3/molecule-sec
 Half-Life = 16.004 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.05E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.04
 Log Koc: 1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.418E-007 L/mol-sec
 Kb Half-Life at pH 8: 1.549E+005 years 
 Kb Half-Life at pH 7: 1.549E+006 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.948 (BCF = 8.867)
 log Kow used: 2.14 (expkow database)

 Volatilization from Water:
 Henry LC: 0.011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.191 hours
 Half-Life from Model Lake : 106 hours (4.416 days)

 Removal In Wastewater Treatment:
 Total removal: 81.24 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.90 percent
 Total to Air: 80.31 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 46.4 292 1000 
 Water 44.6 360 1000 
 Soil 8.9 720 1000 
 Sediment 0.185 3.24e+003 0 
 Persistence Time: 140 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member