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- Double-bond stereo
4-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]quinoline
c1ccc2c(c1)c(ccn2)/C=C/c3ccc4c(c3)OCO4
InChI=1S/C18H13NO2/c1-2-4-16-15(3-1)14(9-10-19-16)7-5-13-6-8-17-18(11-13)21-12-20-17/h1-11H,12H2/b7-5+
FHSFBUIJHLVPRQ-FNORWQNLSA-N
CSID:667614, http://www.chemspider.com/Chemical-Structure.667614.html (accessed 16:00, Apr 29, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.17 (Adapted Stein & Brown method) Melting Pt (deg C): 162.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 1.539 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-011 atm-m3/mole Group Method: 1.86E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.448E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -9.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8803 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4745 (weeks-months) Biowin4 (Primary Survey Model) : 3.6048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3896 Biowin6 (MITI Non-Linear Model): 0.1975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0662 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): 0.000357 Pa (2.68E-006 mm Hg) Log Koa (Koawin est ): 13.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0084 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.402 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9816 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.5816 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.357 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): 0.317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.354E+004 Log Koc: 4.867 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 = 2.946 (BCF = 884.1) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.86E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5225 hours (217.7 days) Half-Life from Model Lake : 5.713E+004 hours (2381 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 0.0445 1.25 1000 Water 13.6 900 1000 Soil 68.8 1.8e+003 1000 Sediment 17.5 8.1e+003 0 Persistence Time: 1.29e+003 hr
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