- 2 of 2 defined stereocentres
1-Cyclopropyl-7-fluoro-9-methyl-8-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-4H-quinolizine-3-carboxylic acid
Cc1c2c(cc(c(=O)n2cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)O)C5CC5
InChI=1S/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/t13-,17+/m0/s1
LPFFKRSIFTURFF-SUMWQHHRSA-N
CSID:407949, http://www.chemspider.com/Chemical-Structure.407949.html (accessed 12:47, Apr 20, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.11 (Adapted Stein & Brown method) Melting Pt (deg C): 320.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 28.27 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.062E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -17.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7955 Biowin2 (Non-Linear Model) : 0.4395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4274 (weeks-months) Biowin4 (Primary Survey Model) : 3.6379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3909 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): 1.68E-008 Pa (1.26E-010 mm Hg) Log Koa (Koawin est ): 20.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 179 Octanol/air (Koa) model: 2.78E+007 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 = 152.8561 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 11.826000 E-17 cm3/molecule-sec Half-Life = 0.097 Days (at 7E11 mol/cm3) Half-Life = 2.326 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 : 1.47E+004 Log Koc: 4.167 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: 2.49 (estimated) Volatilization from Water: Henry LC: 6.67E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.723E+016 hours (7.181E+014 days) Half-Life from Model Lake : 1.88E+017 hours (7.833E+015 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 1.01e-008 0.975 1000 Water 16.1 900 1000 Soil 83.7 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 1.64e+003 hr
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