Try beta.chemspider
- 4 of 4 defined stereocentres
(4beta,8alpha,9R)-7'-(Trifluoromethyl)-10,11-dihydrocinchonan-9-ol
CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c3ccnc4c3ccc(c4)C(F)(F)F)O
InChI=1S/C20H23F3N2O/c1-2-12-11-25-8-6-13(12)9-18(25)19(26)16-5-7-24-17-10-14(20(21,22)23)3-4-15(16)17/h3-5,7,10,12-13,18-19,26H,2,6,8-9,11H2,1H3/t12-,13+,18-,19+/m0/s1
QFVZIFGMGPEWHZ-YRQNITAISA-N
CSID:157943, http://www.chemspider.com/Chemical-Structure.157943.html (accessed 09:51, Apr 24, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.26 (Adapted Stein & Brown method) Melting Pt (deg C): 179.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-010 (Modified Grain method) Subcooled liquid VP: 2.21E-008 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): 10.7 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.38 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 : 1.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.451E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -11.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0071 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7861 (months ) Biowin4 (Primary Survey Model) : 2.8890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0461 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9654 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): 2.95E-006 Pa (2.21E-008 mm Hg) Log Koa (Koawin est ): 15.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02 Octanol/air (Koa) model: 726 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.9362 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.062E+005 Log Koc: 5.314 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 = 1.971 (BCF = 93.56) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.613E+009 hours (2.756E+008 days) Half-Life from Model Lake : 7.215E+010 hours (3.006E+009 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 3.82e-005 3.57 1000 Water 8.04 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 5.09 1.3e+004 0 Persistence Time: 3.01e+003 hr
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