1,4-Dibromobutane C4H8Br2 structure

C4H8Br2 structure
Molecular Formula C4H8Br2
Average mass 215.914 Da
Density 1.8±0.1 g/cm3
Boiling Point 197.0±0.0 °C at 760 mmHg
Flash Point 65.2±17.7 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 120.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Yellow liquid Novochemy
      [NC-30373]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/36/37/39 Novochemy
      [NC-30373]
      26-37 Alfa Aesar A11669
      36/37/38 Alfa Aesar A11669
      36/37/38 Novochemy
      [NC-30373]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11669
      Danger Biosynth Q-200082
      GHS02; GHS07; GHS09 Novochemy
      [NC-30373]
      GHS05; GHS06 Biosynth Q-200082
      H301; H315; H318; H335 Biosynth Q-200082
      H304; H403 Novochemy
      [NC-30373]
      H315-H319-H335 Alfa Aesar A11669
      IRRITANT Matrix Scientific 075594
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30373]
      P261; P280; P301+P310; P305+P351+P338 Biosynth Q-200082
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11669
      R22 Novochemy
      [NC-30373]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11669
      Warning Novochemy
      [NC-30373]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11669
  • Gas Chromatography
    • Retention Index (Kovats):

      1011 (estimated with error: 62) NIST Spectra mainlib_228810, replib_10025
      1057 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 110521; 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
      1094 (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: 110521; 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
      1114 (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: 110521; 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
      1559 (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: 110521; 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
      1584 (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: 110521; 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
      1561 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 110521; 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):

      1042 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110521; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      1053.8 (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: 110521; 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
      1094 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 110521; 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
      1057.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110521; 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
      1084.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110521; 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: 1.8±0.1 g/cm3
Boiling Point: 197.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 65.2±17.7 °C
Index of Refraction: 1.508
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.46
ACD/KOC (pH 5.5): 739.20
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.46
ACD/KOC (pH 7.4): 739.20
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 120.9±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) = 2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.597 (Mean VP of Antoine & Grain methods)
 MP (exp database): -16.5 deg C
 BP (exp database): 197 deg C
 VP (exp database): 6.16E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 100.6
 log Kow used: 2.99 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 350 mg/L (25 deg C)
 Exper. Ref: ALBANESE,V ET AL. (1987)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 198.51 mg/L
 Wat Sol (Exper. database match) = 350.00
 Exper. Ref: ALBANESE,V ET AL. (1987)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.29E-003 atm-m3/mole
 Group Method: 3.08E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.686E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.99 (KowWin est)
 Log Kaw used: -1.029 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.019
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5524
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7799 (weeks )
 Biowin4 (Primary Survey Model) : 3.6070 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4610
 Biowin6 (MITI Non-Linear Model): 0.0430
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.6582
 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): 82.1 Pa (0.616 mm Hg)
 Log Koa (Koawin est ): 4.019
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.65E-008 
 Octanol/air (Koa) model: 2.56E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.32E-006 
 Mackay model : 2.92E-006 
 Octanol/air (Koa) model: 2.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7003 E-12 cm3/molecule-sec
 Half-Life = 6.291 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 75.490 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.539E-008 L/mol-sec
 Kb Half-Life at pH 8: 1.427E+006 years 
 Kb Half-Life at pH 7: 1.427E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.604 (BCF = 40.22)
 log Kow used: 2.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.293 hours
 Half-Life from Model Lake : 170 hours (7.085 days)

 Removal In Wastewater Treatment:
 Total removal: 17.18 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 5.10 percent
 Total to Air: 11.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.91 151 1000 
 Water 19.5 360 1000 
 Soil 72.3 720 1000 
 Sediment 0.32 3.24e+003 0 
 Persistence Time: 413 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out