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1-[(6-Chloro-7-ethyl-2-oxo-2H-chromen-4-yl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
Clc2c(cc1OC(=O)/C=C(\c1c2)C[NH+]4CCN(c3ccccc3OC)CC4)CC
InChI=1S/C23H25ClN2O3/c1-3-16-12-22-18(14-19(16)24)17(13-23(27)29-22)15-25-8-10-26(11-9-25)20-6-4-5-7-21(20)28-2/h4-7,12-14H,3,8-11,15H2,1-2H3/p+1
VMOZIQDSHHCNLF-UHFFFAOYSA-O
CSID:7224376, http://www.chemspider.com/Chemical-Structure.7224376.html (accessed 19:07, Jul 5, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.81 (Adapted Stein & Brown method) Melting Pt (deg C): 228.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-011 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 9.393 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1511 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.358 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3351 Biowin2 (Non-Linear Model) : 0.0560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6860 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8815 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0841 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1679 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): 5.05E-007 Pa (3.79E-009 mm Hg) Log Koa (Koawin est ): 13.358 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94 Octanol/air (Koa) model: 5.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.8317 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.204 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.017895 E-17 cm3/molecule-sec Half-Life = 0.190 Days (at 7E11 mol/cm3) Half-Life = 4.570 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.508E+004 Log Koc: 4.545 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 = 2.403 (BCF = 252.7) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+008 hours (4.311E+006 days) Half-Life from Model Lake : 1.129E+009 hours (4.702E+007 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00333 0.637 1000 Water 5.25 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 2.44 3.89e+004 0 Persistence Time: 5.8e+003 hr
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