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- Double-bond stereo
(2E)-2-Hexenoyl chloride
CCC/C=C/C(=O)Cl
InChI=1S/C6H9ClO/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3/b5-4+
NVXGQRPGUGAMNJ-SNAWJCMRSA-N
CSID:4645923, http://www.chemspider.com/Chemical-Structure.4645923.html (accessed 22:23, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.44 (Adapted Stein & Brown method) Melting Pt (deg C): -30.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4130 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1175.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.424E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -1.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7929 Biowin2 (Non-Linear Model) : 0.9512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2045 (weeks ) Biowin4 (Primary Survey Model) : 3.9255 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4293 Biowin6 (MITI Non-Linear Model): 0.4094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3437 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): 412 Pa (3.09 mm Hg) Log Koa (Koawin est ): 2.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.28E-009 Octanol/air (Koa) model: 2.31E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.63E-007 Mackay model : 5.83E-007 Octanol/air (Koa) model: 1.85E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2049 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.8649 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.780 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 4.23E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.8 Log Koc: 1.428 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 = 0.506 (BCF = 3.204) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 0.000968 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.871 hours Half-Life from Model Lake : 117 hours (4.874 days) Removal In Wastewater Treatment: Total removal: 30.22 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.45 percent Total to Air: 28.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.02 9.33 1000 Water 56.5 360 1000 Soil 36.3 720 1000 Sediment 0.14 3.24e+003 0 Persistence Time: 126 hr
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