8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 2-hydroxy-3-phenylpropanoate
CN1C2CCC1CC(C2)OC(=O)C(Cc3ccccc3)O
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
FNRXUEYLFZLOEZ-UHFFFAOYSA-N
CSID:3684609, http://www.chemspider.com/Chemical-Structure.3684609.html (accessed 23:00, Dec 5, 2023)
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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.29 (Adapted Stein & Brown method) Melting Pt (deg C): 140.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-008 (Modified Grain method) Subcooled liquid VP: 3.81E-007 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): 3384 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5228.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.948E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -7.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9202 Biowin2 (Non-Linear Model) : 0.9859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5522 (weeks-months) Biowin4 (Primary Survey Model) : 3.4370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3227 Biowin6 (MITI Non-Linear Model): 0.0941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9220 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): 5.08E-005 Pa (3.81E-007 mm Hg) Log Koa (Koawin est ): 9.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0591 Octanol/air (Koa) model: 0.000417 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.825 Octanol/air (Koa) model: 0.0323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.2571 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 644.9 Log Koc: 2.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.371E-001 L/mol-sec Kb Half-Life at pH 8: 58.517 days Kb Half-Life at pH 7: 1.602 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.119 (BCF = 1.315) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.513E+005 hours (3.547E+004 days) Half-Life from Model Lake : 9.287E+006 hours (3.869E+005 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0337 4.26 1000 Water 25.8 900 1000 Soil 74.1 1.8e+003 1000 Sediment 0.0899 8.1e+003 0 Persistence Time: 1.25e+003 hr
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