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Methyl 2-methyl-4-(2-naphthyl)-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carboxylate
CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4ccc5ccccc5c4)C(=O)OC
InChI=1S/C25H19NO3/c1-14-20(25(28)29-2)21(17-12-11-15-7-3-4-8-16(15)13-17)22-23(26-14)18-9-5-6-10-19(18)24(22)27/h3-13,21,26H,1-2H3
FNPZERCMYFXCRZ-UHFFFAOYSA-N
CSID:2225250, http://www.chemspider.com/Chemical-Structure.2225250.html (accessed 01:40, Jul 9, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.63 (Adapted Stein & Brown method) Melting Pt (deg C): 232.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-011 (Modified Grain method) Subcooled liquid VP: 2.25E-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): 4.933 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -12.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9555 Biowin2 (Non-Linear Model) : 0.9481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4236 (weeks-months) Biowin4 (Primary Survey Model) : 3.4789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1536 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4969 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): 3E-007 Pa (2.25E-009 mm Hg) Log Koa (Koawin est ): 16.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 1.74E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.4100 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 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 : 1.369E+005 Log Koc: 5.137 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.990 (BCF = 97.81) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.729E+010 hours (3.637E+009 days) Half-Life from Model Lake : 9.522E+011 hours (3.968E+010 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 5.4e-005 0.711 1000 Water 9.79 900 1000 Soil 81.4 1.8e+003 1000 Sediment 8.81 8.1e+003 0 Persistence Time: 2.01e+003 hr
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