Try beta.chemspider
Ethyl 6-fluoro-1-methyl-4-oxo-7-(1-piperazinyl)-4H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate
Fc2cc4c(cc2N1CCNCC1)N3C(/SC3C)=C(\C4=O)C(=O)OCC
InChI=1S/C18H20FN3O3S/c1-3-25-18(24)15-16(23)11-8-12(19)14(21-6-4-20-5-7-21)9-13(11)22-10(2)26-17(15)22/h8-10,20H,3-7H2,1-2H3
XWZXETKTFKCCPB-UHFFFAOYSA-N
CSID:8424505, http://www.chemspider.com/Chemical-Structure.8424505.html (accessed 05:34, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.77 (Adapted Stein & Brown method) Melting Pt (deg C): 206.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.09E-010 (Modified Grain method) Subcooled liquid VP: 5.92E-008 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): 195.7 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9098.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.799E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -10.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3178 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5907 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0898 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1210 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): 7.89E-006 Pa (5.92E-008 mm Hg) Log Koa (Koawin est ): 13.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.38 Octanol/air (Koa) model: 3.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.7538 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.587 Min 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): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1599 Log Koc: 3.204 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.571 (BCF = 3.725) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 9.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.185E+009 hours (4.937E+007 days) Half-Life from Model Lake : 1.293E+010 hours (5.386E+008 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 4.96e-005 0.716 1000 Water 9.07 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight