Try beta.chemspider
1-Methyl-5-(4-methylphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
Cc1ccc(cc1)C2c3c(=O)[nH]c(=O)n(c3NC4=C2C(=O)c5c4cccc5)C
InChI=1S/C22H17N3O3/c1-11-7-9-12(10-8-11)15-16-18(13-5-3-4-6-14(13)19(16)26)23-20-17(15)21(27)24-22(28)25(20)2/h3-10,15,23H,1-2H3,(H,24,27,28)
VSXUDSMJXRZBPV-UHFFFAOYSA-N
CSID:2155213, http://www.chemspider.com/Chemical-Structure.2155213.html (accessed 04:22, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.87 (Adapted Stein & Brown method) Melting Pt (deg C): 292.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-015 (Modified Grain method) Subcooled liquid VP: 1E-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): 20.18 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.567E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -14.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8407 Biowin2 (Non-Linear Model) : 0.3884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2307 (months ) Biowin4 (Primary Survey Model) : 3.1959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1439 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6747 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): 1.33E-010 Pa (1E-012 mm Hg) Log Koa (Koawin est ): 17.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+004 Octanol/air (Koa) model: 5.61E+004 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 = 112.3902 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.142 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 : 1.141E+004 Log Koc: 4.057 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 = 0.585 (BCF = 3.848) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 6.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.832E+013 hours (7.632E+011 days) Half-Life from Model Lake : 1.998E+014 hours (8.326E+012 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.00062 1.03 1000 Water 12.3 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.178 1.3e+004 0 Persistence Time: 2.52e+003 hr
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