Try beta.chemspider
Methyl 4-(1,3-dimethyl-2,4,6-trioxo-2,3,4,5,6,11-hexahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-5-yl)benzoate
Cn1c2c(c(=O)n(c1=O)C)C(C3=C(N2)c4ccccc4C3=O)c5ccc(cc5)C(=O)OC
InChI=1S/C24H19N3O5/c1-26-21-18(22(29)27(2)24(26)31)16(12-8-10-13(11-9-12)23(30)32-3)17-19(25-21)14-6-4-5-7-15(14)20(17)28/h4-11,16,25H,1-3H3
ODPZLKBUAACTQH-UHFFFAOYSA-N
CSID:2179259, http://www.chemspider.com/Chemical-Structure.2179259.html (accessed 23:58, Jul 6, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.02 (Adapted Stein & Brown method) Melting Pt (deg C): 285.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-015 (Modified Grain method) Subcooled liquid VP: 2.48E-012 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): 23.62 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.703E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -16.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9326 Biowin2 (Non-Linear Model) : 0.9024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3175 (weeks-months) Biowin4 (Primary Survey Model) : 3.4097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0134 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2902 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): 3.31E-010 Pa (2.48E-012 mm Hg) Log Koa (Koawin est ): 18.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+003 Octanol/air (Koa) model: 1.38E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.3901 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4187 Log Koc: 3.622 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.200 (BCF = 1.583) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 7.9E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536E+015 hours (6.399E+013 days) Half-Life from Model Lake : 1.675E+016 hours (6.981E+014 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 5.16e-006 1.04 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.55e+003 hr
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