Try beta.chemspider
Benzyl 4-phenyl-1-piperidinecarboxylate
c1ccc(cc1)COC(=O)N2CCC(CC2)c3ccccc3
InChI=1S/C19H21NO2/c21-19(22-15-16-7-3-1-4-8-16)20-13-11-18(12-14-20)17-9-5-2-6-10-17/h1-10,18H,11-15H2
ZKUSZCIYPJCXIR-UHFFFAOYSA-N
CSID:10192935, http://www.chemspider.com/Chemical-Structure.10192935.html (accessed 09:27, May 13, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.78 (Adapted Stein & Brown method) Melting Pt (deg C): 139.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-007 (Modified Grain method) Subcooled liquid VP: 9.96E-006 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): 0.6133 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.373E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9973 Biowin2 (Non-Linear Model) : 0.9820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4689 (weeks-months) Biowin4 (Primary Survey Model) : 3.5564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1145 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2506 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): 0.00133 Pa (9.96E-006 mm Hg) Log Koa (Koawin est ): 12.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00226 Octanol/air (Koa) model: 0.551 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0754 Mackay model : 0.153 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6476 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.279E+005 Log Koc: 5.107 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.056E-011 L/mol-sec Kb Half-Life at pH 8: 4.344E+008 years Kb Half-Life at pH 7: 4.344E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.203 (BCF = 1594) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.861E+005 hours (3.276E+004 days) Half-Life from Model Lake : 8.576E+006 hours (3.573E+005 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.00795 6.48 1000 Water 7.92 900 1000 Soil 71 1.8e+003 1000 Sediment 21.1 8.1e+003 0 Persistence Time: 2.25e+003 hr
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