(2E)-1-Chloro-2-hexene C6H11Cl structure – Flashcards

Flashcard maker : Marlon Riddle

Molecular Formula C6H11Cl
Average mass 118.604 Da
Density 0.9±0.1 g/cm3
Boiling Point 131.3±9.0 °C at 760 mmHg
Flash Point 26.6±6.2 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 25.0±3.0 dyne/cm
Molar Volume 132.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      851 (estimated with error: 72) NIST Spectra mainlib_64134
    • Retention Index (Normal Alkane):

      827 (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: 50 C; End T: 250 C; CAS no: 35911161; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 131.3±9.0 °C at 760 mmHg
Vapour Pressure: 11.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 26.6±6.2 °C
Index of Refraction: 1.437
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.67
ACD/KOC (pH 5.5): 1094.59
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.67
ACD/KOC (pH 7.4): 1094.59
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 132.6±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) = 3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -60.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 146.3
 log Kow used: 3.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 236.92 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 : 9.41E-002 atm-m3/mole
 Group Method: 2.18E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.33 (KowWin est)
 Log Kaw used: 0.585 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.745
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6881
 Biowin2 (Non-Linear Model) : 0.7884
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0622 (weeks )
 Biowin4 (Primary Survey Model) : 3.8451 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5214
 Biowin6 (MITI Non-Linear Model): 0.4570
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3550
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 697 Pa (5.23 mm Hg)
 Log Koa (Koawin est ): 2.745
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.3E-009 
 Octanol/air (Koa) model: 1.36E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.55E-007 
 Mackay model : 3.44E-007 
 Octanol/air (Koa) model: 1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.6838 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 51.4598 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.810 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.494 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.511875 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.023750 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 2.5E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 1.862 (BCF = 72.74)
 log Kow used: 3.33 (estimated)

 Volatilization from Water:
 Henry LC: 0.0218 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.141 hours
 Half-Life from Model Lake : 103.8 hours (4.323 days)

 Removal In Wastewater Treatment:
 Total removal: 89.85 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 5.41 percent
 Total to Air: 84.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.85 5.09 1000 
 Water 46.1 360 1000 
 Soil 48.6 720 1000 
 Sediment 1.45 3.24e+003 0 
 Persistence Time: 134 hr




 

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