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(3E,5E)-1-Benzyl-3,5-bis(4-ethoxybenzylidene)-4-hydroxypiperidinium
O(c1ccc(cc1)/C=C3/C(O)\C(=C\c2ccc(OCC)cc2)C[NH+](C3)Cc4ccccc4)CC
InChI=1S/C30H33NO3/c1-3-33-28-14-10-23(11-15-28)18-26-21-31(20-25-8-6-5-7-9-25)22-27(30(26)32)19-24-12-16-29(17-13-24)34-4-2/h5-19,30,32H,3-4,20-22H2,1-2H3/p+1/b26-18+,27-19+
YTFOGNZBWLKDLG-BFNWXZRRSA-O
CSID:5451763, http://www.chemspider.com/Chemical-Structure.5451763.html (accessed 10:09, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.68 (Adapted Stein & Brown method) Melting Pt (deg C): 249.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-015 (Modified Grain method) Subcooled liquid VP: 6.39E-013 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): 0.0221 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.239E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -13.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8760 Biowin2 (Non-Linear Model) : 0.8494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0033 (months ) Biowin4 (Primary Survey Model) : 3.1910 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0386 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2345 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): 8.52E-011 Pa (6.39E-013 mm Hg) Log Koa (Koawin est ): 19.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+004 Octanol/air (Koa) model: 1.98E+007 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 = 330.4148 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.307 Min Ozone Reaction: OVERALL Ozone Rate Constant = 177.449997 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.300 Min 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 : 1.963E+006 Log Koc: 6.293 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 = 4.531 (BCF = 3.394e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 1.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.683E+011 hours (2.785E+010 days) Half-Life from Model Lake : 7.29E+012 hours (3.038E+011 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00121 0.129 1000 Water 1.65 1.44e+003 1000 Soil 32.6 2.88e+003 1000 Sediment 65.8 1.3e+004 0 Persistence Time: 4.63e+003 hr
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