1-Bromocyclohexene C6H9Br structure – Flashcards

Flashcard maker : Marlon Riddle

Molecular Formula C6H9Br
Average mass 161.040 Da
Density 1.4±0.1 g/cm3
Boiling Point 165.2±19.0 °C at 760 mmHg
Flash Point 58.2±15.9 °C
Molar Refractivity 35.1±0.3 cm3
Polarizability 13.9±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 112.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 092915
  • Gas Chromatography
    • Retention Index (Kovats):

      988 (estimated with error: 62) NIST Spectra mainlib_187474
    • Retention Index (Linear):

      975 (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: 210 C; End time: 30 min; Start time: 10 min; CAS no: 2044088; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; 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
      1324 (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: 2044088; 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: 165.2±19.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 58.2±15.9 °C
Index of Refraction: 1.538
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: 3.25
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.59
ACD/KOC (pH 5.5): 1131.87
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.59
ACD/KOC (pH 7.4): 1131.87
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 112.1±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.62 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 92.54
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 963.72 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 : 2.35E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.999E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: -0.017 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.367
 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) : 0.4149
 Biowin6 (MITI Non-Linear Model): 0.1538
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6416
 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): 319 Pa (2.39 mm Hg)
 Log Koa (Koawin est ): 3.367
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.41E-009 
 Octanol/air (Koa) model: 5.71E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.4E-007 
 Mackay model : 7.53E-007 
 Octanol/air (Koa) model: 4.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.7177 E-12 cm3/molecule-sec
 Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.631 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.035125 E-17 cm3/molecule-sec
 Half-Life = 1.107 Days (at 7E11 mol/cm3)
 Half-Life = 26.571 Hrs
 Fraction sorbed to airborne particulates (phi): 5.47E-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 = 1.883 (BCF = 76.3)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.0235 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.327 hours
 Half-Life from Model Lake : 120.9 hours (5.037 days)

 Removal In Wastewater Treatment:
 Total removal: 90.52 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 5.59 percent
 Total to Air: 84.88 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.08 6.87 1000 
 Water 46 360 1000 
 Soil 47.4 720 1000 
 Sediment 1.51 3.24e+003 0 
 Persistence Time: 134 hr




 

Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds
New