Try beta.chemspider
11-Oxo-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid
c1c2cc(c(=O)oc2c3c4c1CCCN4CCC3)C(=O)O
InChI=1S/C16H15NO4/c18-15(19)12-8-10-7-9-3-1-5-17-6-2-4-11(13(9)17)14(10)21-16(12)20/h7-8H,1-6H2,(H,18,19)
KCDCNGXPPGQERR-UHFFFAOYSA-N
CSID:97809, http://www.chemspider.com/Chemical-Structure.97809.html (accessed 16:22, May 21, 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) = -0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.75 (Adapted Stein & Brown method) Melting Pt (deg C): 313.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 1.99E-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): 1.385e+005 log Kow used: -0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.090E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.67 (KowWin est) Log Kaw used: -10.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6533 Biowin2 (Non-Linear Model) : 0.8111 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8187 (weeks ) Biowin4 (Primary Survey Model) : 3.7626 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4342 Biowin6 (MITI Non-Linear Model): 0.1834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7473 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): 2.65E-007 Pa (1.99E-009 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.5170 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.577500 E-17 cm3/molecule-sec Half-Life = 0.174 Days (at 7E11 mol/cm3) Half-Life = 4.182 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 234.1 Log Koc: 2.369 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: -0.67 (estimated) Volatilization from Water: Henry LC: 1E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.889E+008 hours (4.121E+007 days) Half-Life from Model Lake : 1.079E+010 hours (4.495E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 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 0.021 0.856 1000 Water 40.4 360 1000 Soil 59.5 720 1000 Sediment 0.074 3.24e+003 0 Persistence Time: 519 hr
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