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(9S)-1-Ethyl-9-hydroxy-6'-methoxycinchonan-1-ium
CC[N+]12CCC(C[C@@H]1[C@H](c3ccnc4c3cc(cc4)OC)O)[C@H](C2)C=C
InChI=1S/C22H29N2O2/c1-4-15-14-24(5-2)11-9-16(15)12-21(24)22(25)18-8-10-23-20-7-6-17(26-3)13-19(18)20/h4,6-8,10,13,15-16,21-22,25H,1,5,9,11-12,14H2,2-3H3/q+1/t15-,16?,21+,22-,24?/m0/s1
JVRLGOCJPSCECH-HUHUFWNKSA-N
CSID:47468, http://www.chemspider.com/Chemical-Structure.47468.html (accessed 02:02, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.97 (Adapted Stein & Brown method) Melting Pt (deg C): 268.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-017 (Modified Grain method) Subcooled liquid VP: 3.44E-014 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): 1188 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -20.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8699 Biowin2 (Non-Linear Model) : 0.7950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5199 (weeks-months) Biowin4 (Primary Survey Model) : 3.5443 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2240 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4503 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): 4.59E-012 Pa (3.44E-014 mm Hg) Log Koa (Koawin est ): 21.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.54E+005 Octanol/air (Koa) model: 3.05E+008 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 = 163.0478 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 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 : 4.689E+004 Log Koc: 4.671 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.3E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.468E+018 hours (3.528E+017 days) Half-Life from Model Lake : 9.237E+019 hours (3.849E+018 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.34e-008 1.47 1000 Water 42.4 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.03e+003 hr
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