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1-(2-{[3-(4-Chlorophenyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}ethyl)-4-methylpiperazinediium
Clc4ccc(C\1=C(\c3c(OC/1=O)cc(OCC[NH+]2CC[NH+](C)CC2)cc3)C)cc4
InChI=1S/C23H25ClN2O3/c1-16-20-8-7-19(28-14-13-26-11-9-25(2)10-12-26)15-21(20)29-23(27)22(16)17-3-5-18(24)6-4-17/h3-8,15H,9-14H2,1-2H3/p+2
RIZJGHMOTNVXLK-UHFFFAOYSA-P
CSID:6375778, http://www.chemspider.com/Chemical-Structure.6375778.html (accessed 00:46, Jul 9, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.53 (Adapted Stein & Brown method) Melting Pt (deg C): 231.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-011 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 13.86 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.184 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 : 4.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.429E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -12.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2641 Biowin2 (Non-Linear Model) : 0.0480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6526 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0953 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6213 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): 3.61E-007 Pa (2.71E-009 mm Hg) Log Koa (Koawin est ): 16.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3 Octanol/air (Koa) model: 9.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.1866 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.087 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 2.369E+005 Log Koc: 5.374 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 = 2.250 (BCF = 177.9) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 4.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.916E+011 hours (1.215E+010 days) Half-Life from Model Lake : 3.181E+012 hours (1.325E+011 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 3.51e-006 0.142 1000 Water 4.25 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.15 3.89e+004 0 Persistence Time: 7.95e+003 hr
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