O-DIBROMOBENZENE C6H4Br2 structure

Flashcard maker : Marlon Riddle
C6H4Br2 structure
Molecular FormulaC6H4Br2
Average mass235.904 Da
Density1.9±0.1 g/cm3
Boiling Point225.4±13.0 °C at 760 mmHg
Flash Point91.7±0.0 °C
Molar Refractivity41.6±0.3 cm3
Polarizability16.5±0.5 10-24cm3
Surface Tension41.0±3.0 dyne/cm
Molar Volume121.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      4-6 °C SynQuest
      4-6 °C Alfa Aesar
      5 °C Jean-Claude Bradley Open Melting Point Dataset 675
      7 °C Jean-Claude Bradley Open Melting Point Dataset 14621
      7.1 °C Jean-Claude Bradley Open Melting Point Dataset 26637
      4-6 °C Matrix Scientific
      4-6 °C Alfa Aesar A14765
      4-6 °C Matrix Scientific 004566
      4-6 °C SynQuest 61064, P612-A-07
      4-6 °C Oakwood
      [001158]
      4 °C Biosynth J-503806
      4-6 °C (Literature) LabNetwork LN00008894
    • Experimental Boiling Point:

      224-226 °C Alfa Aesar
      224 °C Matrix Scientific
      224-226 °C Alfa Aesar A14765
      224 °C Matrix Scientific 004566
      224 °C SynQuest 61064, P612-A-07
      224 °C Oakwood
      [001158]
      225.4 °C Biosynth J-503806
      224 °C (Literature) LabNetwork LN00008894
    • Experimental Optical Rotation:

      1.611 Matrix Scientific 004566
    • Experimental Flash Point:

      91 °C Alfa Aesar
      91 °C Alfa Aesar
      91 °F (32.7778 °C)
      Alfa Aesar A14765
      92 °C SynQuest 61064, P612-A-07
      91 °C LabNetwork LN00008894
    • Experimental Gravity:

      20 g/mL Merck Millipore 1085
      20 g/l Merck Millipore 1085, 803458
      25 g/mL SynQuest P612-A-07
      1.985 g/mL Alfa Aesar A14765
      1.956 g/mL Matrix Scientific 004566
      1.956 g/mL SynQuest P612-A-07
      1.956 g/mL Oakwood
      [001158]
      1.956 g/mL Fluorochem
      91.7 g/mL Biosynth J-503806
      1.956 g/l Fluorochem 001158
    • Experimental Refraction Index:

      1.611 Alfa Aesar A14765
      1.611 Matrix Scientific 004566
    • Experimental Solubility:

      -3.50 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30358]
    • Safety:

      20/21/22 Novochemy
      [NC-30358]
      20/21/36/37/39 Novochemy
      [NC-30358]
      26-37-61 Alfa Aesar A14765
      36/38-51/53 Alfa Aesar A14765
      9 Alfa Aesar A14765
      GHS07; GHS09 Novochemy
      [NC-30358]
      H304; H403 Novochemy
      [NC-30358]
      H315-H319-H411 Alfa Aesar A14765
      IRRITANT Matrix Scientific 004566
      Irritant/Combustible liquid/Toxic to aquatic life SynQuest 61064, P612-A-07
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30358]
      P280g-P273-P305+P351+P338 Alfa Aesar A14765
      R10,R36/37/38,R51 SynQuest 61064, P612-A-07
      R22 Novochemy
      [NC-30358]
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 61064, P612-A-07
      Warning Alfa Aesar A14765
      Warning Novochemy
      [NC-30358]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14765
      WARNING: Irritates skin and eyes Alfa Aesar A14765
  • Gas Chromatography
    • Retention Index (Kovats):

      1320 (estimated with error: 62) NIST Spectra mainlib_11290, replib_228954
      1221 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 583539; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1204.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 583539; 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
      1221 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 583539; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1185.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 583539; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1216 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 583539; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1830 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 583539; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) 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:225.4±13.0 °C at 760 mmHg
Vapour Pressure:0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:44.3±3.0 kJ/mol
Flash Point:91.7±0.0 °C
Index of Refraction:1.599
Molar Refractivity:41.6±0.3 cm3
#H bond acceptors:0
#H bond donors:0
#Freely Rotating Bonds:0
#Rule of 5 Violations:0
ACD/LogP:3.63
ACD/LogD (pH 5.5):3.63
ACD/BCF (pH 5.5):340.42
ACD/KOC (pH 5.5):2259.56
ACD/LogD (pH 7.4):3.63
ACD/BCF (pH 7.4):340.42
ACD/KOC (pH 7.4):2259.56
Polar Surface Area:0 Å2
Polarizability:16.5±0.5 10-24cm3
Surface Tension:41.0±3.0 dyne/cm
Molar Volume:121.8±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) = 3.77
 Log Kow (Exper. database match) = 3.64
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 216.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.101 (Mean VP of Antoine & Grain methods)
 MP (exp database): 7.1 deg C
 BP (exp database): 225 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 22.02
 log Kow used: 3.64 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 74.6 mg/L (25 deg C)
 Exper. Ref: WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 116.5 mg/L
 Wat Sol (Exper. database match) = 74.60
 Exper. Ref: WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.55E-004 atm-m3/mole
 Group Method: 9.30E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.424E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.64 (exp database)
 Log Kaw used: -1.456 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.096
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4146
 Biowin2 (Non-Linear Model) : 0.0242
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4058 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2004 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3767
 Biowin6 (MITI Non-Linear Model): 0.3101
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4544
 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): 12.7 Pa (0.0949 mm Hg)
 Log Koa (Koawin est ): 5.096
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37E-007 
 Octanol/air (Koa) model: 3.06E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.56E-006 
 Mackay model : 1.9E-005 
 Octanol/air (Koa) model: 2.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3518 E-12 cm3/molecule-sec
 Half-Life = 30.403 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 443.1
 Log Koc: 2.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.103 (BCF = 126.7)
 log Kow used: 3.64 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.534 hours
 Half-Life from Model Lake : 156.4 hours (6.518 days)

 Removal In Wastewater Treatment:
 Total removal: 38.44 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 14.43 percent
 Total to Air: 23.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.12 730 1000 
 Water 10.7 900 1000 
 Soil 82.1 1.8e+003 1000 
 Sediment 1.08 8.1e+003 0 
 Persistence Time: 850 hr

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