Try beta.chemspider
- 2 of 2 defined stereocentres
(S)-[3,6-Bis(trifluoromethyl)-9-phenanthryl][(2R)-2-piperidinyl]methanol
FC(F)(F)c2ccc1c(cc3c(c1c2)cc(cc3)C(F)(F)F)[C@H](O)[C@@H]4NCCCC4
InChI=1S/C22H19F6NO/c23-21(24,25)13-5-4-12-9-18(20(30)19-3-1-2-8-29-19)15-7-6-14(22(26,27)28)11-17(15)16(12)10-13/h4-7,9-11,19-20,29-30H,1-3,8H2/t19-,20+/m1/s1
FVVWTCZWVDUHPH-UXHICEINSA-N
CSID:9917955, http://www.chemspider.com/Chemical-Structure.9917955.html (accessed 11:46, Apr 25, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.93 (Adapted Stein & Brown method) Melting Pt (deg C): 199.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 0.01714 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027287 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 : 4.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.807E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -8.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1842 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4132 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1215 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0706 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): 1.65E-007 Pa (1.24E-009 mm Hg) Log Koa (Koawin est ): 14.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.1 Octanol/air (Koa) model: 83.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.3787 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.498 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.129E+006 Log Koc: 6.328 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 = 3.140 (BCF = 1379) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 4.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.501E+007 hours (1.042E+006 days) Half-Life from Model Lake : 2.728E+008 hours (1.137E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.0148 5 1000 Water 1.7 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 41.9 3.89e+004 0 Persistence Time: 9.74e+003 hr
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