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6-Chloro-3-ethyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate
CCc1c(c2cc(c(c(c2oc1=O)C[NH+]3CCCCC3CC)[O-])Cl)C
InChI=1S/C20H26ClNO3/c1-4-13-8-6-7-9-22(13)11-16-18(23)17(21)10-15-12(3)14(5-2)20(24)25-19(15)16/h10,13,23H,4-9,11H2,1-3H3
PFDDGUWIRTVZEM-UHFFFAOYSA-N
CSID:4057321, http://www.chemspider.com/Chemical-Structure.4057321.html (accessed 06:27, Jun 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.04 (Adapted Stein & Brown method) Melting Pt (deg C): 210.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-011 (Modified Grain method) Subcooled liquid VP: 4.58E-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): 6.05 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.854E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -10.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4766 Biowin2 (Non-Linear Model) : 0.1964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1302 (months ) Biowin4 (Primary Survey Model) : 3.1380 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1028 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1186 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): 6.11E-007 Pa (4.58E-009 mm Hg) Log Koa (Koawin est ): 15.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91 Octanol/air (Koa) model: 673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.7188 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.032E+005 Log Koc: 5.308 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 = 3.370 (BCF = 2345) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.419E+008 hours (2.674E+007 days) Half-Life from Model Lake : 7.002E+009 hours (2.918E+008 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.00122 0.26 1000 Water 5.43 1.44e+003 1000 Soil 63.9 2.88e+003 1000 Sediment 30.7 1.3e+004 0 Persistence Time: 3.46e+003 hr
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