1-Chlorocyclohexene C6H9Cl structure

Flashcard maker : Alexander Rose

C6H9Cl structure
Molecular FormulaC6H9Cl
Average mass116.589 Da
Density1.0±0.1 g/cm3
Boiling Point142.7±19.0 °C at 760 mmHg
Flash Point35.9±16.9 °C
Molar Refractivity32.3±0.4 cm3
Polarizability12.8±0.5 10-24cm3
Surface Tension29.0±5.0 dyne/cm
Molar Volume113.5±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      142-143 °C (415.15-416.15 °C / 760 mmHg)
      Acemol AMOT0221
    • Experimental Gravity:

      1.0402 g/mL Acemol AMOT0221
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099968
  • Gas Chromatography
    • Retention Index (Kovats):

      868 (estimated with error: 72) NIST Spectra mainlib_26882, replib_1973, replib_58339
    • Retention Index (Normal Alkane):

      876 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 930665; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Chromatographic Identification of Cyclohexane Chlorination Products by an Additive Scheme for the Prediction of Retention Indices, Chromatographia, 70(5/6), 2009, 839-849.) NIST Spectra nist ri
    • Retention Index (Linear):

      894 (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: 930665; 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
      1177 (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: 930665; 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: 1.0±0.1 g/cm3
Boiling Point: 142.7±19.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 35.9±16.9 °C
Index of Refraction: 1.481
Molar Refractivity: 32.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.44
ACD/KOC (pH 5.5): 895.58
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.44
ACD/KOC (pH 7.4): 895.58
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 29.0±5.0 dyne/cm
Molar Volume: 113.5±5.0 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) = 3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 126.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.14 (Mean VP of Antoine & Grain methods)
 BP (exp database): 142.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 116.2
 log Kow used: 3.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 474.95 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 : 8.47E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.426E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.45 (KowWin est)
 Log Kaw used: 0.539 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5806
 Biowin2 (Non-Linear Model) : 0.3776
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7683 (weeks )
 Biowin4 (Primary Survey Model) : 3.5789 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4515
 Biowin6 (MITI Non-Linear Model): 0.3764
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2678
 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): 877 Pa (6.58 mm Hg)
 Log Koa (Koawin est ): 2.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.42E-009 
 Octanol/air (Koa) model: 2E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-007 
 Mackay model : 2.74E-007 
 Octanol/air (Koa) model: 1.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.3727 E-12 cm3/molecule-sec
 Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.492 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec
 Half-Life = 1.084 Days (at 7E11 mol/cm3)
 Half-Life = 26.013 Hrs
 Fraction sorbed to airborne particulates (phi): 1.99E-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 = 1.959 (BCF = 90.94)
 log Kow used: 3.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0847 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.109 hours
 Half-Life from Model Lake : 102.6 hours (4.277 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.17 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.40 percent
 Total to Air: 90.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.16 7.72 1000 
 Water 63 360 1000 
 Soil 26.3 720 1000 
 Sediment 2.53 3.24e+003 0 
 Persistence Time: 97.6 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member