- 3 of 3 defined stereocentres
1-{2-[(4aR,11R,11aS)-11-Methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido[4,3-b]carbazol-2-yl]ethyl}cyclohexanecarboxylic acid
C[C@H]1c2c3cc(ccc3[nH]c2C[C@@H]4[C@@H]1CN(CC4)CCC5(CCCCC5)C(=O)O)C(F)(F)F
InChI=1S/C26H33F3N2O2/c1-16-20-15-31(12-10-25(24(32)33)8-3-2-4-9-25)11-7-17(20)13-22-23(16)19-14-18(26(27,28)29)5-6-21(19)30-22/h5-6,14,16-17,20,30H,2-4,7-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1
WAOZNBXSEVIAGX-MBOZVWFJSA-N
CSID:8180125, http://www.chemspider.com/Chemical-Structure.8180125.html (accessed 14:46, Apr 18, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.82 (Adapted Stein & Brown method) Melting Pt (deg C): 332.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-016 (Modified Grain method) Subcooled liquid VP: 7.39E-013 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): 0.1166 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.819 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.258E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -9.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.911 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1558 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5861 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0819 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4189 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): 9.85E-011 Pa (7.39E-013 mm Hg) Log Koa (Koawin est ): 11.911 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+004 Octanol/air (Koa) model: 0.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.0947 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.032501 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.106 Min 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 : 1.422E+006 Log Koc: 6.153 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: 2.29 (estimated) Volatilization from Water: Henry LC: 5.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+008 hours (8.969E+006 days) Half-Life from Model Lake : 2.348E+009 hours (9.784E+007 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.00965 0.457 1000 Water 20.7 4.32e+003 1000 Soil 79.2 8.64e+003 1000 Sediment 0.127 3.89e+004 0 Persistence Time: 2.22e+003 hr
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