- 4 of 4 defined stereocentres
(8alpha,9R)-6'-Ethoxy-10,11-dihydrocinchonan-9-ol
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c3ccnc4c3cc(cc4)OCC)O
InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3/t14-,15-,20-,21+/m0/s1
SUWZHLCNFQWNPE-LATRNWQMSA-N
CSID:79283, http://www.chemspider.com/Chemical-Structure.79283.html (accessed 07:49, Mar 19, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.11 (Adapted Stein & Brown method) Melting Pt (deg C): 195.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-011 (Modified Grain method) Subcooled liquid VP: 2.46E-009 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): 32.21 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 722.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.522E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -13.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6708 Biowin2 (Non-Linear Model) : 0.3356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2938 (weeks-months) Biowin4 (Primary Survey Model) : 3.2751 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2180 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8409 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): 3.28E-007 Pa (2.46E-009 mm Hg) Log Koa (Koawin est ): 17.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15 Octanol/air (Koa) model: 3.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.2292 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.794E+004 Log Koc: 4.579 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 = 1.670 (BCF = 46.78) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.061E+011 hours (2.942E+010 days) Half-Life from Model Lake : 7.703E+012 hours (3.21E+011 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 5.21e-006 1.82 1000 Water 11 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.16 8.1e+003 0 Persistence Time: 1.88e+003 hr
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