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- 4 of 4 defined stereocentres
(9S)-9-Methoxycinchonan
CO[C@@H](c2ccnc1ccccc12)[C@H]4C[C@@H]3CCN4C[C@@H]3C=C
InChI=1S/C20H24N2O/c1-3-14-13-22-11-9-15(14)12-19(22)20(23-2)17-8-10-21-18-7-5-4-6-16(17)18/h3-8,10,14-15,19-20H,1,9,11-13H2,2H3/t14-,15-,19+,20-/m0/s1
BUZAHBWMSWROCO-QPAVJXABSA-N
CSID:9263289, http://www.chemspider.com/Chemical-Structure.9263289.html (accessed 00:09, Jul 6, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.94 (Adapted Stein & Brown method) Melting Pt (deg C): 158.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method) Subcooled liquid VP: 4.5E-006 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): 50.83 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 463.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.541E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -9.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0481 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2541 (weeks-months) Biowin4 (Primary Survey Model) : 3.1050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1140 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6974 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): 0.0006 Pa (4.5E-006 mm Hg) Log Koa (Koawin est ): 13.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.005 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.153 Mackay model : 0.286 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2410 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 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): 0.219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.004E+005 Log Koc: 5.002 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 = 2.313 (BCF = 205.6) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 4.64E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.216E+008 hours (9.233E+006 days) Half-Life from Model Lake : 2.417E+009 hours (1.007E+008 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 4.12e-005 1.78 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.11 8.1e+003 0 Persistence Time: 1.88e+003 hr
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