3,5-Bis(Trifluoromethyl)benzyl bromide C9H5BrF6 structure

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C9H5BrF6 structure
Molecular Formula C9H5BrF6
Average mass 307.030 Da
Density 1.7±0.1 g/cm3
Boiling Point 178.3±35.0 °C at 760 mmHg
Flash Point 26.1±0.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 23.8±3.0 dyne/cm
Molar Volume 185.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      18 °C SynQuest
      18 °C SynQuest 9654, 1800-B-06
    • Experimental Boiling Point:

      136-140 deg C / 14 mm (288.2861-293.6391 °C / 760 mmHg)
      Alfa Aesar
      45-47 ° / 10 mm (176.116-178.8637 °C / 760 mmHg)
      Matrix Scientific
      136-140 °C / 14 mm (288.2861-293.6391 °C / 760 mmHg)
      Alfa Aesar A19590
      45-47 °C / 10 mm (176.116-178.8637 °C / 760 mmHg)
      Matrix Scientific 005809
      136-140 °C / 14 mmHg (288.2861-293.6391 °C / 760 mmHg)
      SynQuest 9654, 1800-B-06
      136-140 °C / 14 mm (288.2861-293.6391 °C / 760 mmHg)
      Oakwood
      [002102]
      136-140 °C / 14 mm (288.2861-293.6391 °C / 760 mmHg)
      LabNetwork LN00116702
    • Experimental Optical Rotation:

      1.445 Matrix Scientific 005809
    • Experimental Flash Point:

      18 °C TCI B1867
      100 °C Alfa Aesar
      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A19590
      26 °C SynQuest 9654, 1800-B-06
      26 °C Oakwood
      [002102]
      26 °C LabNetwork LN00116702
    • Experimental Gravity:

      20 g/mL SynQuest 1800-B-06
      1.675 g/mL Alfa Aesar A19590
      1.675 g/mL Matrix Scientific 005809
      1.675 g/mL SynQuest 1800-B-06
      1.675 g/mL Oakwood
      [002102]
      1.675 g/mL Fluorochem
      1.675 g/l Fluorochem 002102
    • Experimental Refraction Index:

      1.445 Alfa Aesar A19590
      1.445 Matrix Scientific 005809
      1.45 SynQuest 9654, 1800-B-06
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29367]
    • Safety:

      20/21/22 Novochemy
      [NC-29367]
      20/21/36/37/39 Novochemy
      [NC-29367]
      26-36/37/39-45 Alfa Aesar A19590
      34 Alfa Aesar A19590
      8 Alfa Aesar A19590
      Corrosive/Flammable/Lachrymatory/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 1800-B-06, 9654
      Corrosive/Lachrymatory JRD Fluorochemicals
      [JRD-0058]
      Danger Alfa Aesar A19590
      Danger Biosynth W-106850
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A19590
      GHS02; GHS05 Biosynth W-106850
      GHS07; GHS09 Novochemy
      [NC-29367]
      H226; H314 Biosynth W-106850
      H304; H332 Novochemy
      [NC-29367]
      H314 Alfa Aesar A19590
      LACHRYMATOR, FLAMMABLE, CORROSIVE Matrix Scientific 005809
      P280; P305+P351+P338; P310 Biosynth W-106850
      P280-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A19590
      P301+P310; P337+P313 Novochemy
      [NC-29367]
      R10,R18,R34,R41 SynQuest 1800-B-06, 9654
      R22 Novochemy
      [NC-29367]
      S13,S16,S23S24/25,S26,S33,S36/37/39,S45 SynQuest 1800-B-06, 9654
      Warning Novochemy
      [NC-29367]
  • Gas Chromatography
    • Retention Index (Kovats):

      985 (estimated with error: 89) NIST Spectra mainlib_239151, replib_283874, replib_107532
    • Retention Index (Normal Alkane):

      1103 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 32247964; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Acids for GC Analysis, Marcel Dekker, Inc., New York – Basel, 2001, 221.) 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: 178.3±35.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 26.1±0.0 °C
Index of Refraction: 1.438
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1655.15
ACD/KOC (pH 5.5): 7008.76
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1655.15
ACD/KOC (pH 7.4): 7008.76
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 23.8±3.0 dyne/cm
Molar Volume: 185.9±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) = 4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.25 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.8718
 log Kow used: 4.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.089501 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.18E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.158E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.81 (KowWin est)
 Log Kaw used: 0.326 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.484
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4856
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5237 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8913 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0313
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9015
 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): 30.7 Pa (0.23 mm Hg)
 Log Koa (Koawin est ): 4.484
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.78E-008 
 Octanol/air (Koa) model: 7.48E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.53E-006 
 Mackay model : 7.83E-006 
 Octanol/air (Koa) model: 5.99E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3076 E-12 cm3/molecule-sec
 Half-Life = 34.776 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.68E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.637E+004
 Log Koc: 4.421 

 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 = 3.004 (BCF = 1008)
 log Kow used: 4.81 (estimated)

 Volatilization from Water:
 Henry LC: 0.0518 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.808 hours
 Half-Life from Model Lake : 166.6 hours (6.944 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.89 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 45.96 percent
 Total to Air: 50.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.97 835 1000 
 Water 7.2 4.32e+003 1000 
 Soil 64.1 8.64e+003 1000 
 Sediment 22.8 3.89e+004 0 
 Persistence Time: 1.27e+003 hr




 

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