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3-[9-Methoxy-3-(2-phenylethyl)-3-azabicyclo[3.3.1]non-9-yl]phenyl benzoate
COC1(C2CCCC1CN(C2)CCc3ccccc3)c4cccc(c4)OC(=O)c5ccccc5
InChI=1S/C30H33NO3/c1-33-30(25-14-9-17-28(20-25)34-29(32)24-12-6-3-7-13-24)26-15-8-16-27(30)22-31(21-26)19-18-23-10-4-2-5-11-23/h2-7,9-14,17,20,26-27H,8,15-16,18-19,21-22H2,1H3
MRRYQQLLKOIYES-UHFFFAOYSA-N
CSID:116486, http://www.chemspider.com/Chemical-Structure.116486.html (accessed 16:06, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.49 (Adapted Stein & Brown method) Melting Pt (deg C): 232.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 2.14E-009 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): 0.08132 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020022 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 : 9.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.141E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -9.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2791 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8261 (months ) Biowin4 (Primary Survey Model) : 2.9094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0826 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2546 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): 2.85E-007 Pa (2.14E-009 mm Hg) Log Koa (Koawin est ): 15.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 865 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.8677 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.545E+006 Log Koc: 6.550 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.149E-001 L/mol-sec Kb Half-Life at pH 8: 25.473 days Kb Half-Life at pH 7: 254.731 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.021 (BCF = 1.049e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 9.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.334E+008 hours (5.557E+006 days) Half-Life from Model Lake : 1.455E+009 hours (6.062E+007 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00864 1.89 1000 Water 2.32 1.44e+003 1000 Soil 43.4 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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