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1-{[(2Z)-6-Hydroxy-2-(3-methoxybenzylidene)-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}pyrrolidinium
O=C1c3c(cc(O)c(c3O/C1=C\c2cccc(OC)c2)C[NH+]4CCCC4)C
InChI=1S/C22H23NO4/c1-14-10-18(24)17(13-23-8-3-4-9-23)22-20(14)21(25)19(27-22)12-15-6-5-7-16(11-15)26-2/h5-7,10-12,24H,3-4,8-9,13H2,1-2H3/p+1/b19-12-
LNHLYLGXBHGTBQ-UNOMPAQXSA-O
CSID:6374486, http://www.chemspider.com/Chemical-Structure.6374486.html (accessed 01:37, Apr 26, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.94 (Adapted Stein & Brown method) Melting Pt (deg C): 216.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 2.02E-009 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): 42.85 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.053E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.7551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9796 (months ) Biowin4 (Primary Survey Model) : 3.1357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2249 Biowin6 (MITI Non-Linear Model): 0.0423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6833 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): 2.69E-007 Pa (2.02E-009 mm Hg) Log Koa (Koawin est ): 17.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 1.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.6910 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.939 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.599E+004 Log Koc: 4.663 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 = 1.755 (BCF = 56.89) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 7.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.515E+012 hours (6.31E+010 days) Half-Life from Model Lake : 1.652E+013 hours (6.884E+011 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 2.1e-006 0.612 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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