- 4 of 4 defined stereocentres
(4beta,8alpha,9R)-6'-Methoxycinchonan-3,9-diol
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@H]4CCN3C[C@@]4(C=C)O)O
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20-/m1/s1
BSRUJCFCZKMFMB-ZNYHDOEXSA-N
CSID:138373, http://www.chemspider.com/Chemical-Structure.138373.html (accessed 13:51, Mar 29, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.80 (Adapted Stein & Brown method) Melting Pt (deg C): 202.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-012 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 955.3 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38142 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -14.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4869 Biowin2 (Non-Linear Model) : 0.0828 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0818 (months ) Biowin4 (Primary Survey Model) : 3.1217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1926 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4076 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): 3.75E-008 Pa (2.81E-010 mm Hg) Log Koa (Koawin est ): 17.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 80.1 Octanol/air (Koa) model: 3.03E+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 = 187.2658 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 950.3 Log Koc: 2.978 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 = 0.343 (BCF = 2.203) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 3.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.44E+013 hours (1.433E+012 days) Half-Life from Model Lake : 3.753E+014 hours (1.564E+013 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 8.64e-007 1.36 1000 Water 19.2 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 0.099 1.3e+004 0 Persistence Time: 2.09e+003 hr
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