- Charge
4-Benzyl-1-[(6-ethyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]piperidinium
CCc1cc2c(cc(=O)oc2c(c1O)C[NH+]3CCC(CC3)Cc4ccccc4)C
InChI=1S/C25H29NO3/c1-3-20-15-21-17(2)13-23(27)29-25(21)22(24(20)28)16-26-11-9-19(10-12-26)14-18-7-5-4-6-8-18/h4-8,13,15,19,28H,3,9-12,14,16H2,1-2H3/p+1
ASCJIMZLHIPQJQ-UHFFFAOYSA-O
CSID:4638924, http://www.chemspider.com/Chemical-Structure.4638924.html (accessed 19:06, Apr 19, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.88 (Adapted Stein & Brown method) Melting Pt (deg C): 236.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-013 (Modified Grain method) Subcooled liquid VP: 1.39E-010 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): 1.33 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89179 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 : 1.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.827E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -11.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8833 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1481 (months ) Biowin4 (Primary Survey Model) : 3.1314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1489 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2648 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): 1.85E-008 Pa (1.39E-010 mm Hg) Log Koa (Koawin est ): 17.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 162 Octanol/air (Koa) model: 4.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.0001 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.573E+006 Log Koc: 6.410 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 = 3.811 (BCF = 6466) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.158E+010 hours (4.827E+008 days) Half-Life from Model Lake : 1.264E+011 hours (5.266E+009 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.00223 0.939 1000 Water 2.91 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 4.64e+003 hr
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