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4-Benzyl-1-(2-phenylethyl)-4-piperidinol
OC2(CCN(CCc1ccccc1)CC2)Cc3ccccc3
InChI=1S/C20H25NO/c22-20(17-19-9-5-2-6-10-19)12-15-21(16-13-20)14-11-18-7-3-1-4-8-18/h1-10,22H,11-17H2
ABYUHJKPPSWBTJ-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.37 (Adapted Stein & Brown method) Melting Pt (deg C): 152.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-009 (Modified Grain method) Subcooled liquid VP: 9.17E-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): 51.14 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-011 atm-m3/mole Group Method: 2.74E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.489E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -9.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5832 Biowin2 (Non-Linear Model) : 0.4061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9737 (months ) Biowin4 (Primary Survey Model) : 2.8528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0849 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7886 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): 1.22E-005 Pa (9.17E-008 mm Hg) Log Koa (Koawin est ): 13.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 3.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.3113 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.751E+004 Log Koc: 4.439 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 = 2.379 (BCF = 239.4) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.74E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.673E+009 hours (1.53E+008 days) Half-Life from Model Lake : 4.007E+010 hours (1.669E+009 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.5e-005 2.12 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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