Try beta.chemspider
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-quinolinecarboxylic acid
c1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCCO4)C(=O)O
InChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)
ICBSLSGMOTUPAX-UHFFFAOYSA-N
CSID:594426, http://www.chemspider.com/Chemical-Structure.594426.html (accessed 01:49, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.58 (Adapted Stein & Brown method) Melting Pt (deg C): 213.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-010 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 5.878 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3421 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 : 1.64E-015 atm-m3/mole Group Method: 7.22E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.589E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -13.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0419 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4917 (weeks-months) Biowin4 (Primary Survey Model) : 3.5664 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6705 Biowin6 (MITI Non-Linear Model): 0.5445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4542 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): 3.15E-006 Pa (2.36E-008 mm Hg) Log Koa (Koawin est ): 17.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.953 Octanol/air (Koa) model: 2.54E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.9575 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3565 Log Koc: 3.552 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: 3.84 (estimated) Volatilization from Water: Henry LC: 7.22E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.422E+010 hours (5.923E+008 days) Half-Life from Model Lake : 1.551E+011 hours (6.462E+009 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 2.84e-005 5.04 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.81 8.1e+003 0 Persistence Time: 1.87e+003 hr
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