4-Bromotoluene C7H7Br structure

Flashcard maker : Patrick Thompson

C7H7Br structure
Molecular FormulaC7H7Br
Average mass171.035 Da
Density1.4±0.1 g/cm3
Boiling Point183.8±9.0 °C at 760 mmHg
Flash Point85.0±0.0 °C
Molar Refractivity38.8±0.3 cm3
Polarizability15.4±0.5 10-24cm3
Surface Tension34.5±3.0 dyne/cm
Molar Volume121.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      26-29 °C SynQuest
      26-29 °C Alfa Aesar
      28.5 °C Oxford University Chemical Safety Data (No longer updated) More details
      24-27 °C Merck Millipore 1281, 801637
      25 °C Jean-Claude Bradley Open Melting Point Dataset 14185
      28.5 °C Jean-Claude Bradley Open Melting Point Dataset 15000, 26640
      28 °C Jean-Claude Bradley Open Melting Point Dataset 4832
      26-29 °C Alfa Aesar A15843
      26-29 °C SynQuest 57023, 1700-9-04
      26-29 °C (Literature) LabNetwork LN00196796
    • Experimental Boiling Point:

      183-184 °C Alfa Aesar
      184 °C Oxford University Chemical Safety Data (No longer updated) More details
      183-184 °C Alfa Aesar A15843
      184 °C SynQuest 57023, 1700-9-04
      184 °C LabNetwork LN00196796
    • Experimental Flash Point:

      26 °C TCI B0661
      85 °C Alfa Aesar
      85 °C Alfa Aesar
      85 °F (29.4444 °C)
      Alfa Aesar A15843
      85 °C SynQuest 57023, 1700-9-04
      185 °C LabNetwork LN00196796
    • Experimental Gravity:

      25 g/mL SynQuest 1700-9-04
      1.41 g/mL Alfa Aesar A15843
      1.39 g/mL SynQuest 1700-9-04
    • Experimental Solubility:

      -3.19 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Appearance:

      colourless or pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MAM LD50 1741 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A15843
      26-36/37 Alfa Aesar A15843
      H302-H315-H319-H335 Alfa Aesar A15843
      Harmful/Dangerous for the environment SynQuest 1700-9-04, 57023
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15843
      R22,R38,R51/53 SynQuest 1700-9-04, 57023
      S23,S24/25,S28,S36/37/39,S45,S61 SynQuest 1700-9-04, 57023
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15843
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15843
  • Gas Chromatography
    • Retention Index (Kovats):

      1113 (estimated with error: 62) NIST Spectra mainlib_107649, replib_6704, replib_228549, replib_291335
      1096.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 106387; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri
      1094 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 106387; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Lee):

      170 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 106387; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1080.2 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 106387; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1493 (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: 106387; 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: 1.4±0.1 g/cm3
Boiling Point: 183.8±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.549
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 175.28
ACD/KOC (pH 5.5): 1405.01
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.28
ACD/KOC (pH 7.4): 1405.01
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 121.9±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) = 3.43
 Log Kow (Exper. database match) = 3.42
 Exper. Ref: Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.663 (Modified Grain method)
 MP (exp database): 28.5 deg C
 BP (exp database): 184.3 deg C
 VP (exp database): 1.15E+00 mm Hg at 25 deg C
 Subcooled liquid VP: 1.25 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): 72.99
 log Kow used: 3.42 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 110 mg/L (25 deg C)
 Exper. Ref: WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 148.43 mg/L
 Wat Sol (Exper. database match) = 110.00
 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 : 2.37E-003 atm-m3/mole
 Group Method: 2.39E-003 atm-m3/mole
 Exper Database: 2.33E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.044E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (exp database)
 Log Kaw used: -1.021 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.441
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6104
 Biowin2 (Non-Linear Model) : 0.3727
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6103 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3789 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4444
 Biowin6 (MITI Non-Linear Model): 0.4695
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0826
 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): 167 Pa (1.25 mm Hg)
 Log Koa (Koawin est ): 4.441
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-008 
 Octanol/air (Koa) model: 6.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-007 
 Mackay model : 1.44E-006 
 Octanol/air (Koa) model: 5.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6407 E-12 cm3/molecule-sec
 Half-Life = 6.519 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 78.232 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-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 = 1.933 (BCF = 85.78)
 log Kow used: 3.42 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00233 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.663 hours
 Half-Life from Model Lake : 127.8 hours (5.325 days)

 Removal In Wastewater Treatment:
 Total removal: 52.61 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 8.67 percent
 Total to Air: 43.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.18 156 1000 
 Water 14.6 900 1000 
 Soil 76.3 1.8e+003 1000 
 Sediment 0.876 8.1e+003 0 
 Persistence Time: 577 hr




 

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