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Methyl 3-(3,4-dihydro-1(2H)-quinolinylcarbonyl)-5-nitrobenzoate
COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCCc3c2cccc3
InChI=1S/C18H16N2O5/c1-25-18(22)14-9-13(10-15(11-14)20(23)24)17(21)19-8-4-6-12-5-2-3-7-16(12)19/h2-3,5,7,9-11H,4,6,8H2,1H3
KNBONNIXFAAKLE-UHFFFAOYSA-N
CSID:601719, http://www.chemspider.com/Chemical-Structure.601719.html (accessed 02:44, Apr 24, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.18 (Adapted Stein & Brown method) Melting Pt (deg C): 204.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-010 (Modified Grain method) Subcooled liquid VP: 7.29E-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): 6.425 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.370E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -10.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7195 Biowin2 (Non-Linear Model) : 0.9533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2886 (weeks-months) Biowin4 (Primary Survey Model) : 3.6142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0241 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8834 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): 9.72E-006 Pa (7.29E-008 mm Hg) Log Koa (Koawin est ): 13.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.309 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6328 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.671 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 924.8 Log Koc: 2.966 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.777E+000 L/mol-sec Kb Half-Life at pH 8: 1.032 days Kb Half-Life at pH 7: 10.315 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.691 (BCF = 49.14) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 4.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.628E+009 hours (1.095E+008 days) Half-Life from Model Lake : 2.867E+010 hours (1.195E+009 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 5.44e-005 11.3 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.8e+003 hr
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