- 3 of 3 defined stereocentres
(4beta)-6'-Methoxycinchonan-9-one
COc1ccc2c(c1)c(ccn2)C(=O)[C@H]3C[C@H]4CCN3C[C@@H]4C=C
InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14+,19+/m0/s1
SRFCUPVBYYAMIL-IQUTYRLHSA-N
CSID:10043769, http://www.chemspider.com/Chemical-Structure.10043769.html (accessed 16:06, Mar 28, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.60 (Adapted Stein & Brown method) Melting Pt (deg C): 184.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) MP (exp database): 108 deg C Subcooled liquid VP: 8.4E-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): 22.24 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 857.11 mg/L Wat Sol (Exper. database match) = 3.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.461E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -10.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5275 Biowin2 (Non-Linear Model) : 0.1195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1513 (months ) Biowin4 (Primary Survey Model) : 3.1495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1574 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5916 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): 0.000112 Pa (8.4E-007 mm Hg) Log Koa (Koawin est ): 14.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.7889 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 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): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.844E+004 Log Koc: 4.585 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 = 1.722 (BCF = 52.75) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 5.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.806E+009 hours (7.526E+007 days) Half-Life from Model Lake : 1.971E+010 hours (8.211E+008 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 3.14e-006 2.19 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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