- 1 of 1 defined stereocentres
(3S)-3-[4-(6-Quinolinyl)phenyl]quinuclidin-3-ol
C1CN2CCC1[C@@](C2)(C3=CC=C(C=C3)C4=CC5=C(C=C4)N=CC=C5)O
InChI=1S/C22H22N2O/c25-22(15-24-12-9-20(22)10-13-24)19-6-3-16(4-7-19)17-5-8-21-18(14-17)2-1-11-23-21/h1-8,11,14,20,25H,9-10,12-13,15H2/t22-/m1/s1
JICDBMXIQNEXKV-JOCHJYFZSA-N
CSID:8490052, http://www.chemspider.com/Chemical-Structure.8490052.html (accessed 02:27, Apr 20, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.09 (Adapted Stein & Brown method) Melting Pt (deg C): 207.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-012 (Modified Grain method) Subcooled liquid VP: 3.74E-010 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): 80.35 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 664.18 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 : 6.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2010 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0020 (months ) Biowin4 (Primary Survey Model) : 2.9296 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0949 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0879 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): 4.99E-008 Pa (3.74E-010 mm Hg) Log Koa (Koawin est ): 17.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.2 Octanol/air (Koa) model: 3.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7105 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.697E+005 Log Koc: 5.230 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 = 2.016 (BCF = 103.8) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 6.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.666E+012 hours (6.94E+010 days) Half-Life from Model Lake : 1.817E+013 hours (7.571E+011 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 9.98e-006 2.6 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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