Try beta.chemspider
- 1 of 1 defined stereocentres
6-(3-Chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-2-propanyl]-8-isopropoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid
C[C@@H](CO)n1cc(c(=O)c2c1c(cc(c2)Cc3cccc(c3F)Cl)OC(C)C)C(=O)O
InChI=1S/C23H23ClFNO5/c1-12(2)31-19-9-14(7-15-5-4-6-18(24)20(15)25)8-16-21(19)26(13(3)11-27)10-17(22(16)28)23(29)30/h4-6,8-10,12-13,27H,7,11H2,1-3H3,(H,29,30)/t13-/m0/s1
PYCRRINWLVZCBU-ZDUSSCGKSA-N
CSID:4441044, http://www.chemspider.com/Chemical-Structure.4441044.html (accessed 01:50, Apr 27, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.88 (Adapted Stein & Brown method) Melting Pt (deg C): 249.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-015 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 0.6016 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.214E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -17.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2385 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7102 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0855 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7523 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): 8.4E-011 Pa (6.3E-013 mm Hg) Log Koa (Koawin est ): 21.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+004 Octanol/air (Koa) model: 1.23E+009 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 = 59.4620 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.159 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 164.9 Log Koc: 2.217 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: 4.45 (estimated) Volatilization from Water: Henry LC: 1.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.979E+015 hours (3.741E+014 days) Half-Life from Model Lake : 9.795E+016 hours (4.081E+015 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 5.25e-007 4.2 1000 Water 3.63 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 4.89 3.89e+004 0 Persistence Time: 8.52e+003 hr
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