4-Butyl-6-chloro-8-[(3-methyl-1-piperidiniumyl)methyl]-2-oxo-2H-chromen-7-olate
CCCCc1cc(=O)oc2c1cc(c(c2C[NH+]3CCCC(C3)C)[O-])Cl
InChI=1S/C20H26ClNO3/c1-3-4-7-14-9-18(23)25-20-15(14)10-17(21)19(24)16(20)12-22-8-5-6-13(2)11-22/h9-10,13,24H,3-8,11-12H2,1-2H3
CFJJUQDNDHRZJU-UHFFFAOYSA-N
CSID:4100139, http://www.chemspider.com/Chemical-Structure.4100139.html (accessed 00:53, Apr 18, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.03 (Adapted Stein & Brown method) Melting Pt (deg C): 211.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-011 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 6.757 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.97 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 : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.203E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5850 Biowin2 (Non-Linear Model) : 0.6070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4286 (weeks-months) Biowin4 (Primary Survey Model) : 3.4071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1580 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4043 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): 5.73E-007 Pa (4.3E-009 mm Hg) Log Koa (Koawin est ): 15.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23 Octanol/air (Koa) model: 693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0359 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs 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 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 : 2.077E+005 Log Koc: 5.317 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 = 3.327 (BCF = 2122) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.598E+008 hours (3.166E+007 days) Half-Life from Model Lake : 8.288E+009 hours (3.453E+008 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00217 0.967 1000 Water 7.14 900 1000 Soil 66.2 1.8e+003 1000 Sediment 26.6 8.1e+003 0 Persistence Time: 2.35e+003 hr
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