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2-({5-[(3,4-Dichlorobenzyl)oxy]-4-oxo-4H-pyran-2-yl}methyl)-1,2,3,4-tetrahydroisoquinolinium
Clc1ccc(cc1Cl)COC=2C(=O)/C=C(\OC=2)C[NH+]4Cc3ccccc3CC4
InChI=1S/C22H19Cl2NO3/c23-19-6-5-15(9-20(19)24)13-28-22-14-27-18(10-21(22)26)12-25-8-7-16-3-1-2-4-17(16)11-25/h1-6,9-10,14H,7-8,11-13H2/p+1
ATFCDLBRHYOKHS-UHFFFAOYSA-O
CSID:5859652, http://www.chemspider.com/Chemical-Structure.5859652.html (accessed 06:56, Jun 3, 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): 513.14 (Adapted Stein & Brown method) Melting Pt (deg C): 218.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 2.888 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-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: -9.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6540 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4965 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5182 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5062 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9952 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): 1.69E-006 Pa (1.27E-008 mm Hg) Log Koa (Koawin est ): 14.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77 Octanol/air (Koa) model: 79.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.7551 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4960 Log Koc: 3.695 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 = 2.845 (BCF = 700.5) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.982E+008 hours (1.659E+007 days) Half-Life from Model Lake : 4.344E+009 hours (1.81E+008 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 0.000456 1.31 1000 Water 3.54 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.85 3.89e+004 0 Persistence Time: 8.47e+003 hr
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