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- Double-bond stereo
4-Chloro-3-[(2E)-3-chloro-2-propen-1-yl]-2-methylquinoline
Cc1c(c(c2ccccc2n1)Cl)C/C=C/Cl
InChI=1S/C13H11Cl2N/c1-9-10(6-4-8-14)13(15)11-5-2-3-7-12(11)16-9/h2-5,7-8H,6H2,1H3/b8-4+
MWCDGRRNPCBQON-XBXARRHUSA-N
CSID:1477885, http://www.chemspider.com/Chemical-Structure.1477885.html (accessed 21:20, Jul 7, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.91 (Adapted Stein & Brown method) Melting Pt (deg C): 114.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-005 (Modified Grain method) Subcooled liquid VP: 0.00014 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.046 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4333 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 : 5.87E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.868E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -4.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4430 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1125 (months ) Biowin4 (Primary Survey Model) : 3.0809 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0003 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6032 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): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 9.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 0.00126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.0915 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2772 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 30.8732 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.157 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.458E+004 Log Koc: 4.737 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 = 3.215 (BCF = 1642) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 5.87E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1585 hours (66.06 days) Half-Life from Model Lake : 1.743E+004 hours (726.2 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.66 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.148 8.55 1000 Water 8.15 1.44e+003 1000 Soil 61.5 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 2.35e+003 hr
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