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- 3 of 3 defined stereocentres
(3aS,4S,9bS)-4-[4-(2-Methoxy-2-oxoethoxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
COC(=O)COc1ccc(cc1)[C@@H]2[C@H]3CC=C[C@@H]3c4cc(ccc4N2)C(=O)[O-]
InChI=1S/C22H21NO5/c1-27-20(24)12-28-15-8-5-13(6-9-15)21-17-4-2-3-16(17)18-11-14(22(25)26)7-10-19(18)23-21/h2-3,5-11,16-17,21,23H,4,12H2,1H3,(H,25,26)/p-1/t16-,17-,21+/m0/s1
AXCHZRHSKGTLIT-XGHQBKJUSA-M
CSID:10036436, http://www.chemspider.com/Chemical-Structure.10036436.html (accessed 00:59, May 12, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.22 (Adapted Stein & Brown method) Melting Pt (deg C): 226.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 1.445 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.192E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -12.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8708 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3209 (weeks-months) Biowin4 (Primary Survey Model) : 3.4373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4740 Biowin6 (MITI Non-Linear Model): 0.1883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1762 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): 6.61E-007 Pa (4.96E-009 mm Hg) Log Koa (Koawin est ): 16.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54 Octanol/air (Koa) model: 1.66E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.5530 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1701 Log Koc: 3.231 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 3.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.873E+011 hours (1.197E+010 days) Half-Life from Model Lake : 3.134E+012 hours (1.306E+011 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 7.65e-006 0.809 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.82 8.1e+003 0 Persistence Time: 1.89e+003 hr
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