1-Bromo-4-fluorobenzene C6H4BrF structure – Flashcards

Flashcard maker : Robert May

C6H4BrF structure
Molecular Formula C6H4BrF
Average mass 174.998 Da
Density 1.6±0.1 g/cm3
Boiling Point 154.5±13.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 33.9±0.3 cm3
Polarizability 13.5±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 109.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -17.4 °C SynQuest
      -16 °C Alfa Aesar
      -16 °C Jean-Claude Bradley Open Melting Point Dataset 286
      -17.4 °C Jean-Claude Bradley Open Melting Point Dataset 26633
      -16 °C Alfa Aesar A11630
      -17.4 °C SynQuest 52382, 1600-B-04
      -16 °C Oakwood
      [001225]
      -16 °C LabNetwork LN00176996
    • Experimental Boiling Point:

      151-153 °C Alfa Aesar
      151-153 °C Alfa Aesar A11630
      151-152 °C SynQuest 52382, 1600-B-04
      150 °C Oakwood
      [001225]
      150 °C LabNetwork LN00176996
    • Experimental Flash Point:

      60 °C Alfa Aesar
      60 °C Alfa Aesar
      60 °F (15.5556 °C)
      Alfa Aesar A11630
      60 °C SynQuest 52382, 1600-B-04
      60 °C Oakwood
      [001225]
      60 °C LabNetwork LN00176996
    • Experimental Gravity:

      20 g/mL Merck Millipore 3314
      20 g/l Merck Millipore 3314, 820198
      15 g/mL SynQuest 1600-B-04
      1.604 g/mL Alfa Aesar A11630
      1.593 g/mL SynQuest 1600-B-04
      1.593 g/mL Oakwood
      [001225]
      1.593 g/mL Fluorochem
      1.593 g/l Fluorochem 001225
    • Experimental Refraction Index:

      1.527 Alfa Aesar A11630
      1.531 SynQuest 52382, 1600-B-04
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-13005]
      Colorless Liquid Novochemy
      [NC-13005]
    • Safety:

      10/20/1936 Alfa Aesar A11630
      10/20/1936 12:00:00 AM Alfa Aesar A11630
      10-20-36 Alfa Aesar A11630
      20/21/36/37/39 Novochemy
      [NC-13005]
      26 Alfa Aesar A11630
      3 Alfa Aesar A11630
      36/37/38 Novochemy
      [NC-13005]
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11630
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11630
      Flammable/Irritant SynQuest 1600-B-04, 52382
      GHS02; GHS07; GHS09 Novochemy
      [NC-13005]
      H226-H332-H319 Alfa Aesar A11630
      H304; H403 Novochemy
      [NC-13005]
      IRRITANT Matrix Scientific 076202
      P261-P305+P351+P338 Alfa Aesar A11630
      P309+P311; P211; P242 Novochemy
      [NC-13005]
      R22 Novochemy
      [NC-13005]
      Warning Alfa Aesar A11630
      Warning Novochemy
      [NC-13005]
  • Gas Chromatography
    • Retention Index (Kovats):

      975 (estimated with error: 89) NIST Spectra mainlib_7049, replib_230449
      940.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 460004; 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
    • Retention Index (Normal Alkane):

      908.3 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 460004; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      909.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 460004; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      947 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 460004; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
    • Retention Index (Linear):

      896.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 460004; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      908 (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: 250 C; End time: 60 min; Start time: 4 min; CAS no: 460004; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 154.5±13.0 °C at 760 mmHg
Vapour Pressure: 4.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.31
ACD/KOC (pH 5.5): 894.69
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.31
ACD/KOC (pH 7.4): 894.69
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 109.8±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) = 3.08
 Log Kow (Exper. database match) = 3.08
 Exper. Ref: Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.74 (Mean VP of Antoine & Grain methods)
 MP (exp database): -17.4 deg C
 BP (exp database): 151.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136.4
 log Kow used: 3.08 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 442.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.50E-003 atm-m3/mole
 Group Method: 6.29E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.314E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (exp database)
 Log Kaw used: -0.991 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.071
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2561
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2695 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4552 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4085
 Biowin6 (MITI Non-Linear Model): 0.0106
 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): 456 Pa (3.42 mm Hg)
 Log Koa (Koawin est ): 4.071
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.58E-009 
 Octanol/air (Koa) model: 2.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.38E-007 
 Mackay model : 5.26E-007 
 Octanol/air (Koa) model: 2.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7000 E-12 cm3/molecule-sec
 Half-Life = 15.279 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.82E-007 (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 = 1.672 (BCF = 46.95)
 log Kow used: 3.08 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00629 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.473 hours
 Half-Life from Model Lake : 127 hours (5.291 days)

 Removal In Wastewater Treatment:
 Total removal: 72.13 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 3.94 percent
 Total to Air: 68.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.9 367 1000 
 Water 28.5 900 1000 
 Soil 46.9 1.8e+003 1000 
 Sediment 0.776 8.1e+003 0 
 Persistence Time: 284 hr




 

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