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- 4 of 4 defined stereocentres
(4aR,6aR,10aS,10bR)-4,10b-Dimethyl-N-[3-(2-methyl-2-propanyl)phenyl]-3-oxo-8-(trifluoromethyl)-3,4,4a,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinoline-7-carboxamide
FC(F)(F)C\2=C(/C(=O)Nc1cc(ccc1)C(C)(C)C)[C@H]4[C@H](CC/2)[C@]3(/C=C\C(=O)N([C@@H]3CC4)C)C
InChI=1S/C27H33F3N2O2/c1-25(2,3)16-7-6-8-17(15-16)31-24(34)23-18-9-12-21-26(4,14-13-22(33)32(21)5)19(18)10-11-20(23)27(28,29)30/h6-8,13-15,18-19,21H,9-12H2,1-5H3,(H,31,34)/t18-,19+,21-,26-/m1/s1
RCJNOFZKDPFFIZ-ZWLJGRDVSA-N
CSID:8132162, http://www.chemspider.com/Chemical-Structure.8132162.html (accessed 04:19, Jun 1, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.97 (Adapted Stein & Brown method) Melting Pt (deg C): 250.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-013 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 0.008012 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.352E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -8.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0536 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1048 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0955 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2565 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): 3.08E-008 Pa (2.31E-010 mm Hg) Log Koa (Koawin est ): 14.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97.4 Octanol/air (Koa) model: 51.1 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 = 159.7144 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 4.387E+005 Log Koc: 5.642 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 = 3.911 (BCF = 8141) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 1.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.109E+007 hours (4.621E+005 days) Half-Life from Model Lake : 1.21E+008 hours (5.041E+006 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00559 1.11 1000 Water 1.59 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 50 3.89e+004 0 Persistence Time: 8.97e+003 hr
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