Try beta.chemspider
- 1 of 1 defined stereocentres
8-[(3S)-3-Amino-1-pyrrolidinyl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxo-4H-quinolizine-3-carboxylic acid
Cc1c2c(cc(c(=O)n2cc(c1N3CC[C@@H](C3)N)F)C(=O)O)C4CC4
InChI=1S/C18H20FN3O3/c1-9-15-12(10-2-3-10)6-13(18(24)25)17(23)22(15)8-14(19)16(9)21-5-4-11(20)7-21/h6,8,10-11H,2-5,7,20H2,1H3,(H,24,25)/t11-/m0/s1
AUUKUAHPMHVZJL-NSHDSACASA-N
CSID:155019, http://www.chemspider.com/Chemical-Structure.155019.html (accessed 17:40, Apr 24, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.71 (Adapted Stein & Brown method) Melting Pt (deg C): 314.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-013 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 302.8 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.917e+005 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 : 3.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.695E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -17.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8145 Biowin2 (Non-Linear Model) : 0.5807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5160 (weeks-months) Biowin4 (Primary Survey Model) : 3.6957 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0946 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1904 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): 1.56E-007 Pa (1.17E-009 mm Hg) Log Koa (Koawin est ): 19.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.2 Octanol/air (Koa) model: 5.7E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9399 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.338 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2853 Log Koc: 3.455 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: 1.57 (estimated) Volatilization from Water: Henry LC: 3.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.783E+016 hours (1.16E+015 days) Half-Life from Model Lake : 3.036E+017 hours (1.265E+016 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 8.31e-010 1.24 1000 Water 31.5 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.22e+003 hr
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