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5-[2-(2-Hydroxy-4-methoxyphenyl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
C[N+]1(CCc2cc3c(c(c2C1CC(=O)c4ccc(cc4O)OC)OC)OCO3)C
InChI=1S/C22H25NO6/c1-23(2)8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-18(25)15-6-5-14(26-3)10-17(15)24/h5-6,9-10,16H,7-8,11-12H2,1-4H3/p+1
YXOQQELLLVAKEN-UHFFFAOYSA-O
CSID:3779711, http://www.chemspider.com/Chemical-Structure.3779711.html (accessed 23:19, Jul 6, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.81 (Adapted Stein & Brown method) Melting Pt (deg C): 290.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-017 (Modified Grain method) Subcooled liquid VP: 7.63E-014 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): 1651 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.773E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -21.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2618 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0408 (months ) Biowin4 (Primary Survey Model) : 3.5274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5323 Biowin6 (MITI Non-Linear Model): 0.3615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2035 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): 1.02E-011 Pa (7.63E-014 mm Hg) Log Koa (Koawin est ): 22.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+005 Octanol/air (Koa) model: 3.81E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.5749 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.595 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.075E+004 Log Koc: 4.958 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: 0.99 (estimated) Volatilization from Water: Henry LC: 1.54E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.608E+019 hours (3.17E+018 days) Half-Life from Model Lake : 8.3E+020 hours (3.458E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.05e-009 0.887 1000 Water 43.4 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 0.0926 1.3e+004 0 Persistence Time: 1.28e+003 hr
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