- 2 of 3 defined stereocentres
(2S,3R)-2-[(R)-(4-Chlorophenyl)(phenyl)methyl]quinuclidin-3-ol
c1ccc(cc1)C(c2ccc(cc2)Cl)[C@H]3[C@@H](C4CCN3CC4)O
InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-20,23H,10-13H2/t18?,19-,20+/m0/s1
JXCMZYHEZWCLOD-NRRUETGQSA-N
CSID:2304906, http://www.chemspider.com/Chemical-Structure.2304906.html (accessed 11:40, Apr 19, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.16 (Adapted Stein & Brown method) Melting Pt (deg C): 166.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.75E-010 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 29.52 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.133E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -9.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5453 Biowin2 (Non-Linear Model) : 0.0838 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1204 (months ) Biowin4 (Primary Survey Model) : 2.9872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0003 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5920 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): 2.96E-006 Pa (2.22E-008 mm Hg) Log Koa (Koawin est ): 13.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.1753 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.601 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.088E+004 Log Koc: 4.707 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 = 2.422 (BCF = 264.4) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 5.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051E+008 hours (8.544E+006 days) Half-Life from Model Lake : 2.237E+009 hours (9.321E+007 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00112 3.2 1000 Water 8.49 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.88 1.3e+004 0 Persistence Time: 2.91e+003 hr
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