Try beta.chemspider
5-Phenyl-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
c1ccc(cc1)C2c3c([nH]c(=O)[nH]c3=O)NC4=C2C(=O)c5c4cccc5
InChI=1S/C20H13N3O3/c24-17-12-9-5-4-8-11(12)16-14(17)13(10-6-2-1-3-7-10)15-18(21-16)22-20(26)23-19(15)25/h1-9,13H,(H3,21,22,23,25,26)
SLJSYCVEWCUTDY-UHFFFAOYSA-N
CSID:2401383, http://www.chemspider.com/Chemical-Structure.2401383.html (accessed 13:55, Jun 16, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.74 (Adapted Stein & Brown method) Melting Pt (deg C): 282.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-015 (Modified Grain method) Subcooled liquid VP: 3.86E-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): 132.7 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.194 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 : 2.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.886E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -14.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9275 Biowin2 (Non-Linear Model) : 0.7625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3895 (weeks-months) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0941 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1006 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): 5.15E-010 Pa (3.86E-012 mm Hg) Log Koa (Koawin est ): 16.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.83E+003 Octanol/air (Koa) model: 2.37E+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 = 110.1970 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 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 : 5558 Log Koc: 3.745 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 = 0.001 (BCF = 1.003) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 2.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.271E+013 hours (1.78E+012 days) Half-Life from Model Lake : 4.659E+014 hours (1.941E+013 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.000113 1.03 1000 Water 23 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 1.42e+003 hr
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