Try beta.chemspider
- 3 of 3 defined stereocentres
1-{(3R,4R)-4-[(3R)-3-Hydroxy-3-(4-quinolinyl)propyl]-3-vinyl-1-piperidinyl}ethanone
O=C(N1CC[C@H]([C@@H](/C=C)C1)CC[C@@H](O)c2c3ccccc3ncc2)C
InChI=1S/C21H26N2O2/c1-3-16-14-23(15(2)24)13-11-17(16)8-9-21(25)19-10-12-22-20-7-5-4-6-18(19)20/h3-7,10,12,16-17,21,25H,1,8-9,11,13-14H2,2H3/t16-,17+,21+/m0/s1
MGPFTVVETKCWEH-CSODHUTKSA-N
CSID:9373611, http://www.chemspider.com/Chemical-Structure.9373611.html (accessed 02:06, Jul 4, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.38 (Adapted Stein & Brown method) Melting Pt (deg C): 208.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-012 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 9.684 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 904.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.931E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -14.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9553 Biowin2 (Non-Linear Model) : 0.8820 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5570 (weeks-months) Biowin4 (Primary Survey Model) : 3.6943 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2344 Biowin6 (MITI Non-Linear Model): 0.0494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6678 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): 4.89E-008 Pa (3.67E-010 mm Hg) Log Koa (Koawin est ): 17.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.3 Octanol/air (Koa) model: 2.19E+005 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 = 97.6189 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 2.995E+004 Log Koc: 4.476 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 = 1.243 (BCF = 17.49) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 6.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673E+013 hours (6.969E+011 days) Half-Life from Model Lake : 1.825E+014 hours (7.602E+012 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.59e-006 2.36 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
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