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2-(5-Methyl-2-furyl)-4-quinolinecarboxylate
Cc1ccc(o1)c2cc(c3ccccc3n2)C(=O)[O-]
InChI=1S/C15H11NO3/c1-9-6-7-14(19-9)13-8-11(15(17)18)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H,17,18)/p-1
GRJBJZDHYLETNS-UHFFFAOYSA-M
CSID:2790133, http://www.chemspider.com/Chemical-Structure.2790133.html (accessed 12:33, Jul 19, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.95 (Adapted Stein & Brown method) Melting Pt (deg C): 182.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-006 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): 15.55 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.700E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -10.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8585 Biowin2 (Non-Linear Model) : 0.9177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6525 (weeks-months) Biowin4 (Primary Survey Model) : 3.4216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4347 Biowin6 (MITI Non-Linear Model): 0.2328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0619 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 14.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 26.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0124 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.410 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5449 Log Koc: 3.736 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: 3.70 (estimated) Volatilization from Water: Henry LC: 1.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.964E+008 hours (3.318E+007 days) Half-Life from Model Lake : 8.688E+009 hours (3.62E+008 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 1.67e-005 2.82 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.86e+003 hr
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