Try beta.chemspider
6-Bromo-5-methyl-7-[3-(methylamino)-1-pyrrolidinyl]-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CC1=C2C(=O)C(=CNC2=NC(=C1Br)N3CCC(C3)NC)C(=O)O
InChI=1S/C15H17BrN4O3/c1-7-10-12(21)9(15(22)23)5-18-13(10)19-14(11(7)16)20-4-3-8(6-20)17-2/h5,8,17H,3-4,6H2,1-2H3,(H,22,23)(H,18,19,21)
DYAKPPODIHJSHS-UHFFFAOYSA-N
CSID:8152706, http://www.chemspider.com/Chemical-Structure.8152706.html (accessed 04:02, May 23, 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.48 (Adapted Stein & Brown method) Melting Pt (deg C): 320.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-014 (Modified Grain method) Subcooled liquid VP: 9.67E-011 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): 4470 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.016E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -21.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1502 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9085 (months ) Biowin4 (Primary Survey Model) : 3.0672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0794 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7488 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): 1.29E-008 Pa (9.67E-011 mm Hg) Log Koa (Koawin est ): 21.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 233 Octanol/air (Koa) model: 7.38E+008 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 = 303.3571 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.386 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 109.8 Log Koc: 2.041 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: 0.41 (estimated) Volatilization from Water: Henry LC: 2.09E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.47E+019 hours (2.279E+018 days) Half-Life from Model Lake : 5.967E+020 hours (2.486E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.66e-012 0.842 1000 Water 47.7 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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