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- Double-bond stereo
2-[(E)-2-(2,3-Dichlorophenyl)vinyl]-6-methylquinoline
Clc1cccc(c1Cl)\C=C\c2nc3ccc(cc3cc2)C
InChI=1S/C18H13Cl2N/c1-12-5-10-17-14(11-12)7-9-15(21-17)8-6-13-3-2-4-16(19)18(13)20/h2-11H,1H3/b8-6+
YWRBTZGOODHMDQ-SOFGYWHQSA-N
CSID:6252071, http://www.chemspider.com/Chemical-Structure.6252071.html (accessed 10:04, Jul 16, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.75 (Adapted Stein & Brown method) Melting Pt (deg C): 162.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-008 (Modified Grain method) Subcooled liquid VP: 2.31E-006 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): 0.02793 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.313E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -6.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2878 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0167 (months ) Biowin4 (Primary Survey Model) : 2.9952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0907 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2507 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): 0.000308 Pa (2.31E-006 mm Hg) Log Koa (Koawin est ): 12.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00974 Octanol/air (Koa) model: 2.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.26 Mackay model : 0.438 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4221 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.0221 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.024E+006 Log Koc: 6.010 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 = 4.313 (BCF = 2.055e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 9.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+005 hours (4514 days) Half-Life from Model Lake : 1.182E+006 hours (4.925E+004 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.00978 1.32 1000 Water 1.83 1.44e+003 1000 Soil 36.3 2.88e+003 1000 Sediment 61.9 1.3e+004 0 Persistence Time: 4.71e+003 hr
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