1-Bromo-2-nitrobenzene C6H4BrNO2 structure

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C6H4BrNO2 structure
Molecular Formula C6H4BrNO2
Average mass 202.005 Da
Density 1.7±0.1 g/cm3
Boiling Point 261.0±0.0 °C at 760 mmHg
Flash Point 87.8±19.8 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 50.6±3.0 dyne/cm
Molar Volume 117.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      40-42 °C SynQuest
      41 °C TCI B0622
      40-44 °C Alfa Aesar
      39-42 °C Merck Millipore 1327, 801985
      42 °C Jean-Claude Bradley Open Melting Point Dataset 301
      43 °C Jean-Claude Bradley Open Melting Point Dataset 14488, 19494
      40-44 °C Alfa Aesar A11686
      40-42 °C SynQuest 59925, 4654-9-X3
      40-42 °C Oakwood 002709
      40 °C Biosynth J-504407
      40-42 °C (Literature) LabNetwork LN00195054
    • Experimental Boiling Point:

      261 °C Alfa Aesar
      261 °C Alfa Aesar A11686
      261 °C SynQuest 59925, 4654-9-X3
      261 °C Oakwood 002709
      261 °C Biosynth J-504407
      261 °C (Literature) LabNetwork LN00195054
    • Experimental Flash Point:

      112 °C Alfa Aesar
      112 °C Alfa Aesar
      112 °F (44.4444 °C)
      Alfa Aesar A11686
      110 °C SynQuest 59925, 4654-9-X3
      112 °C Oakwood 002709
      230 °C LabNetwork LN00195054
    • Experimental Gravity:

      87.8 g/mL Biosynth J-504407
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      41 °C TCI
      41 °C TCI B0622
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/22-33-36/37/38 Alfa Aesar A11686
      20/21/36/37/39 Novochemy
      6.1 Alfa Aesar A11686
      9-26-36/37 Alfa Aesar A11686
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11686
      GHS07; GHS09 Novochemy
      H304; H403 Novochemy
      H373-H302-H312-H332-H315-H319-H335 Alfa Aesar A11686
      P260-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A11686
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      Toxic/Harmful/Irritant/Keep Cold SynQuest 4654-9-X3, 59925
      Warning Alfa Aesar A11686
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1396 (estimated with error: 89) NIST Spectra mainlib_220901, replib_334243, replib_229514
    • Retention Index (Normal Alkane):

      1276 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 577195; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1284.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 – 200 0C at 3 deg/min; 200 0C for 2 min; 200 – 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 577195; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 261.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 87.8±19.8 °C
Index of Refraction: 1.606
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.71
ACD/KOC (pH 5.5): 610.57
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.71
ACD/KOC (pH 7.4): 610.57
Polar Surface Area: 46 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 117.5±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) = 2.70
 Log Kow (Exper. database match) = 2.52
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 58.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0121 (Modified Grain method)
 MP (exp database): 43 deg C
 BP (exp database): 258 deg C
 Subcooled liquid VP: 0.0176 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 122.7
 log Kow used: 2.52 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 236.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.47E-006 atm-m3/mole
 Group Method: 1.86E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.621E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.52 (exp database)
 Log Kaw used: -3.461 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.981
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2360
 Biowin2 (Non-Linear Model) : 0.0172
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4472 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2944 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1232
 Biowin6 (MITI Non-Linear Model): 0.0235
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2403
 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): 2.35 Pa (0.0176 mm Hg)
 Log Koa (Koawin est ): 5.981
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.28E-006 
 Octanol/air (Koa) model: 2.35E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.62E-005 
 Mackay model : 0.000102 
 Octanol/air (Koa) model: 1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1534 E-12 cm3/molecule-sec
 Half-Life = 69.724 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 315.5
 Log Koc: 2.499 

 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 = 1.240 (BCF = 17.39)
 log Kow used: 2.52 (expkow database)

 Volatilization from Water:
 Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 46.19 hours (1.925 days)
 Half-Life from Model Lake : 623.1 hours (25.96 days)

 Removal In Wastewater Treatment:
 Total removal: 4.14 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.03 percent
 Total to Air: 1.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.83 1.67e+003 1000 
 Water 22 900 1000 
 Soil 74 1.8e+003 1000 
 Sediment 0.187 8.1e+003 0 
 Persistence Time: 933 hr


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