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- Charge
- Double-bond stereo
2-[(E)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)vinyl]-4-quinolinecarboxylate
[O-]C(=O)c1cc(nc2c1cccc2)\C=C\c3ccc4OCCOc4c3
InChI=1S/C20H15NO4/c22-20(23)16-12-14(21-17-4-2-1-3-15(16)17)7-5-13-6-8-18-19(11-13)25-10-9-24-18/h1-8,11-12H,9-10H2,(H,22,23)/p-1/b7-5+
NTTLEYZAFWUIGA-FNORWQNLSA-M
CSID:6572756, http://www.chemspider.com/Chemical-Structure.6572756.html (accessed 00:41, May 1, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.27 (Adapted Stein & Brown method) Melting Pt (deg C): 219.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-008 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): 0.9116 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069227 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.504E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -13.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0295 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4341 (weeks-months) Biowin4 (Primary Survey Model) : 3.5288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6054 Biowin6 (MITI Non-Linear Model): 0.3738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3072 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): 1.51E-006 Pa (1.13E-008 mm Hg) Log Koa (Koawin est ): 18.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99 Octanol/air (Koa) model: 4.86E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.8898 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.4898 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.397 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.290 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.188E+004 Log Koc: 4.075 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 = 0.500 (BCF = 3.162) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.177E+012 hours (9.071E+010 days) Half-Life from Model Lake : 2.375E+013 hours (9.896E+011 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 3.81e-007 1.23 1000 Water 9.72 900 1000 Soil 81.1 1.8e+003 1000 Sediment 9.15 8.1e+003 0 Persistence Time: 2.02e+003 hr
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