- 2 of 2 defined stereocentres
(1R)-2-[(3R)-1-Azabicyclo[2.2.2]oct-3-yloxy]-1-cyclopentyl-1-phenylethanol
c1ccc(cc1)[C@@](CO[C@H]2CN3CCC2CC3)(C4CCCC4)O
InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2/t19-,20-/m0/s1
GTKRIWMDLNOSLI-PMACEKPBSA-N
CSID:176767, http://www.chemspider.com/Chemical-Structure.176767.html (accessed 05:22, Mar 29, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.43 (Adapted Stein & Brown method) Melting Pt (deg C): 152.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-009 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 62.63 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1182.9 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 : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.718E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.884 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0111 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0485 (months ) Biowin4 (Primary Survey Model) : 2.9463 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0633 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0250 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): 1.49E-005 Pa (1.12E-007 mm Hg) Log Koa (Koawin est ): 13.884 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.201 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.879 Mackay model : 0.941 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2332 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.293 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2829 Log Koc: 3.452 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 = 2.194 (BCF = 156.3) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.652E+008 hours (2.355E+007 days) Half-Life from Model Lake : 6.165E+009 hours (2.569E+008 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 8.52e-005 2.59 1000 Water 8.8 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.88e+003 hr
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