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1-(4-Hydroxy-4,4-diphenylbutyl)piperidinium
OC(c1ccccc1)(c2ccccc2)CCC[NH+]3CCCCC3
InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1
OGAKLTJNUQRZJU-UHFFFAOYSA-O
CSID:5344370, http://www.chemspider.com/Chemical-Structure.5344370.html (accessed 19:40, Jul 27, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.87 (Adapted Stein & Brown method) Melting Pt (deg C): 155.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method) MP (exp database): 104.5 deg C Subcooled liquid VP: 4.81E-008 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): 10.41 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.141E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -9.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4672 Biowin2 (Non-Linear Model) : 0.1501 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0924 (months ) Biowin4 (Primary Survey Model) : 2.9696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1034 Biowin6 (MITI Non-Linear Model): 0.0401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6130 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): 6.41E-006 Pa (4.81E-008 mm Hg) Log Koa (Koawin est ): 13.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.468 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.8013 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.418E+004 Log Koc: 4.734 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 = 2.929 (BCF = 848.4) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.905E+007 hours (2.044E+006 days) Half-Life from Model Lake : 5.35E+008 hours (2.229E+007 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.000588 2.2 1000 Water 7.18 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 3.2e+003 hr
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