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1-[(7-Ethyl-2-oxo-2H-chromen-4-yl)methyl]-4-phenylpiperazin-1-ium
CCc1ccc2c(cc(=O)oc2c1)C[NH+]3CCN(CC3)c4ccccc4
InChI=1S/C22H24N2O2/c1-2-17-8-9-20-18(15-22(25)26-21(20)14-17)16-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14-15H,2,10-13,16H2,1H3/p+1
MSWJJZUGLZRFKF-UHFFFAOYSA-O
CSID:1590456, http://www.chemspider.com/Chemical-Structure.1590456.html (accessed 01:01, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.17 (Adapted Stein & Brown method) Melting Pt (deg C): 211.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-010 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 23.72 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.108E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -9.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5281 Biowin2 (Non-Linear Model) : 0.5177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0069 (months ) Biowin4 (Primary Survey Model) : 2.9343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0055 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4160 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): 4.07E-006 Pa (3.05E-008 mm Hg) Log Koa (Koawin est ): 13.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.738 Octanol/air (Koa) model: 11.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.1912 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.654 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.813E+004 Log Koc: 4.682 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 = 2.396 (BCF = 249.2) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 5.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.028E+008 hours (8.449E+006 days) Half-Life from Model Lake : 2.212E+009 hours (9.217E+007 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00098 0.6 1000 Water 8.75 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 2.75 1.3e+004 0 Persistence Time: 2.81e+003 hr
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