3-Bromocyclohexene C6H9Br structure – Flashcards

Flashcard maker : Lesly Ford

C6H9Br structure
Molecular Formula C6H9Br
Average mass 161.040 Da
Density 1.4±0.1 g/cm3
Boiling Point 147.9±29.0 °C at 760 mmHg
Flash Point 46.8±13.9 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 114.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      64-65 deg C / 15 mm (189.583-190.9209 °C / 760 mmHg)
      Alfa Aesar
      64-65 °C / 15 mm (189.583-190.9209 °C / 760 mmHg)
      Alfa Aesar A10370
      57-58 °C / 12 mm (187.0325-188.3899 °C / 760 mmHg)
      Oakwood
      [091672]
    • Experimental Flash Point:

      54 °C Alfa Aesar
      54 °F (12.2222 °C)
      Alfa Aesar A10370
      54 °C Oakwood
      [091672]
    • Experimental Gravity:

      1.4 g/mL Alfa Aesar A10370
      1.4 g/mL Oakwood
      [091672]
    • Experimental Refraction Index:

      1.529 Alfa Aesar A10370
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-24829]
    • Safety:

      10-36/37/38 Alfa Aesar A10370
      20/21/36/37/39 Novochemy
      [NC-24829]
      26-37 Alfa Aesar A10370
      3 Alfa Aesar A10370
      36/37/38 Novochemy
      [NC-24829]
      CAUTION: May irritate eyes, respiratory tract Alfa Aesar A10370
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A10370
      GHS02; GHS07; GHS09 Novochemy
      [NC-24829]
      H226-H315-H319-H335 Alfa Aesar A10370
      H332; H403 Novochemy
      [NC-24829]
      IRRITANT Matrix Scientific 090492
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A10370
      P332+P313; P305+P351+P338 Novochemy
      [NC-24829]
      R52/53 Novochemy
      [NC-24829]
      Warning Alfa Aesar A10370
      Warning Novochemy
      [NC-24829]
  • Gas Chromatography
    • Retention Index (Kovats):

      960 (estimated with error: 62) NIST Spectra mainlib_133182, replib_62480
    • Retention Index (Normal Alkane):

      988.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 1521513; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      974 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; CAS no: 1521513; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Normal alkane 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: 147.9±29.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 46.8±13.9 °C
Index of Refraction: 1.527
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.42
ACD/KOC (pH 5.5): 825.79
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.42
ACD/KOC (pH 7.4): 825.79
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 114.1±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) = 3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 160.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -33.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.19 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 117.9
 log Kow used: 3.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 433.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.733E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (KowWin est)
 Log Kaw used: -0.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.485
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6247
 Biowin2 (Non-Linear Model) : 0.0236
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
 Biowin4 (Primary Survey Model) : 3.6508 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4138
 Biowin6 (MITI Non-Linear Model): 0.1148
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7275
 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): 389 Pa (2.92 mm Hg)
 Log Koa (Koawin est ): 3.485
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.71E-009 
 Octanol/air (Koa) model: 7.5E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.78E-007 
 Mackay model : 6.16E-007 
 Octanol/air (Koa) model: 6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.1585 E-12 cm3/molecule-sec
 Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.134 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 4.47E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 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 = 1.788 (BCF = 61.31)
 log Kow used: 3.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.0136 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.35 hours
 Half-Life from Model Lake : 121.1 hours (5.047 days)

 Removal In Wastewater Treatment:
 Total removal: 84.67 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 4.67 percent
 Total to Air: 79.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.762 1.04 1000 
 Water 43.2 360 1000 
 Soil 54.9 720 1000 
 Sediment 1.12 3.24e+003 0 
 Persistence Time: 144 hr




 

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