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5-Chloro-8-quinolinyl 2-nitrobenzoate
c1ccc(c(c1)C(=O)Oc2ccc(c3c2nccc3)Cl)[N+](=O)[O-]
InChI=1S/C16H9ClN2O4/c17-12-7-8-14(15-10(12)5-3-9-18-15)23-16(20)11-4-1-2-6-13(11)19(21)22/h1-9H
ZNMCUJFYZGGXJM-UHFFFAOYSA-N
CSID:771438, http://www.chemspider.com/Chemical-Structure.771438.html (accessed 14:19, Aug 7, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.14 (Adapted Stein & Brown method) Melting Pt (deg C): 193.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.95E-009 (Modified Grain method) Subcooled liquid VP: 2.91E-007 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): 2.552 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.389E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -9.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2778 Biowin2 (Non-Linear Model) : 0.1087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2368 (months ) Biowin4 (Primary Survey Model) : 3.3287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0295 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4673 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): 3.88E-005 Pa (2.91E-007 mm Hg) Log Koa (Koawin est ): 13.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0773 Octanol/air (Koa) model: 5.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.861 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7309 E-12 cm3/molecule-sec Half-Life = 2.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.731E+004 Log Koc: 4.572 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.116 (BCF = 130.5) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 4.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.216E+008 hours (9.234E+006 days) Half-Life from Model Lake : 2.418E+009 hours (1.007E+008 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.000112 54.3 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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