1,4-Dibromobenzene C6H4Br2 structure

Flashcard maker : Emily Kemp

C6H4Br2 structure
Molecular FormulaC6H4Br2
Average mass235.904 Da
Density1.9±0.1 g/cm3
Boiling Point217.9±13.0 °C at 760 mmHg
Flash Point89.3±19.1 °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:

      89 °C TCI D0297
      88 °C TCI D0170
      86-90 °C Alfa Aesar
      87-89 °C Oxford University Chemical Safety Data (No longer updated) More details
      86-90 °C Merck Millipore 1103, 803535
      87.3 °C Jean-Claude Bradley Open Melting Point Dataset 17262, 26605
      87 °C Jean-Claude Bradley Open Melting Point Dataset 27479, 27480, 27481
      88 °C Jean-Claude Bradley Open Melting Point Dataset 495, 14624, 14962, 27479, 27480, 27481
      83-90 °C SynQuest 1600-9-06
      86-90 °C Alfa Aesar A10517
      83-87 °C SynQuest 1600-9-06
      87-89 °C Oakwood
      83 °C Biosynth J-503983
      87-89 °C LabNetwork LN00196427
    • Experimental Boiling Point:

      219-220 °C Alfa Aesar
      219-220 °C Alfa Aesar A10517
      219-220 °C SynQuest 1600-9-06
      219 °C Oakwood
      217.9 °C Biosynth J-503983
      219 °C LabNetwork LN00196427
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A10517
      100 °C SynQuest 1600-9-06
      219-220 °C LabNetwork LN00196427
    • Experimental Gravity:

      1.841 g/mL Alfa Aesar A10517
      1.841 g/mL SynQuest 1600-9-06
      1.841 g/mL Oakwood
      89.3 g/mL Biosynth J-503983
    • Experimental Refraction Index:

      1.5742 Alfa Aesar A10517
      1.5742 SynQuest 1600-9-06
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      88 °C TCI
      89 °C TCI
      89 °C TCI D0297
      88 °C TCI D0170
  • Miscellaneous
    • Appearance:

      white crystal Novochemy
      white or off-white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/36/37/39 Novochemy
      26-37-61 Alfa Aesar A10517
      36/37/38 Novochemy
      36/37/38-51/53 Alfa Aesar A10517
      9 Alfa Aesar A10517
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10517
      GHS07; GHS09 Novochemy
      H304; H403 Novochemy
      H315-H319-H335-H411 Alfa Aesar A10517
      Irritant/Light Sensitive/Store under Argon SynQuest 1600-9-06
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P280g-P273-P305+P351+P338 Alfa Aesar A10517
      R22 Novochemy
      R36/37/38,R51/53 SynQuest 1600-9-06
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 1600-9-06
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10517
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10517
  • Gas Chromatography
    • Retention Index (Kovats):

      1320 (estimated with error: 62) NIST Spectra mainlib_107690, replib_11292, replib_228952
      1193 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 106376; 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):

      1190 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 106376; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1176.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 106376; 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
      1193 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 106376; 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

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

Density: 1.9±0.1 g/cm3
Boiling Point: 217.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 89.3±19.1 °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: 3.79
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 353.04
ACD/KOC (pH 5.5): 2319.21
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 353.04
ACD/KOC (pH 7.4): 2319.21
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) = 3.79
 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): 0.0308 (Modified Grain method)
 MP (exp database): 87.3 deg C
 BP (exp database): 220 deg C
 VP (exp database): 5.75E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.238 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 16.39
 log Kow used: 3.79 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 20 mg/L (25 deg C)
 Water Sol (Exper. database match) = 26.4 mg/L (35 deg C)
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 116.5 mg/L
 Wat Sol (Exper. database match) = 20.00
 Wat Sol (Exper. database match) = 26.40
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 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
 Exper Database: 8.93E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.833E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.79 (exp database)
 Log Kaw used: -1.438 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.228
 Log Koa (experimental database): 5.210

 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): 31.7 Pa (0.238 mm Hg)
 Log Koa (Exp database): 5.210
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.45E-008 
 Octanol/air (Koa) model: 3.98E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.41E-006 
 Mackay model : 7.56E-006 
 Octanol/air (Koa) model: 3.18E-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): 5.49E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 434
 Log Koc: 2.638 

 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 = 2.218 (BCF = 165.3)
 log Kow used: 3.79 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000893 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.574 hours
 Half-Life from Model Lake : 156.9 hours (6.536 days)

 Removal In Wastewater Treatment:
 Total removal: 40.95 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 18.85 percent
 Total to Air: 21.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.6 730 1000 
 Water 10.2 900 1000 
 Soil 82.8 1.8e+003 1000 
 Sediment 1.46 8.1e+003 0 
 Persistence Time: 898 hr


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