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1,3-Dimethyl-5-(3,4,5-trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
Cn1c2c(c(=O)n(c1=O)C)C(C3=C(N2)c4ccccc4C3=O)c5cc(c(c(c5)OC)OC)OC
InChI=1S/C25H23N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11,17,26H,1-5H3
SMIFXYAHAVCRSI-UHFFFAOYSA-N
CSID:2160139, http://www.chemspider.com/Chemical-Structure.2160139.html (accessed 17:53, Jul 27, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.61 (Adapted Stein & Brown method) Melting Pt (deg C): 295.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-016 (Modified Grain method) Subcooled liquid VP: 6.62E-013 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): 28.07 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17663 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-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.389E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -17.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1389 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9321 (months ) Biowin4 (Primary Survey Model) : 3.3658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1176 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1037 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): 8.83E-011 Pa (6.62E-013 mm Hg) Log Koa (Koawin est ): 19.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+004 Octanol/air (Koa) model: 2.01E+007 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 = 307.5040 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.044 Min 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 : 1.477E+004 Log Koc: 4.169 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 = -0.050 (BCF = 0.891) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.54E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.952E+016 hours (2.063E+015 days) Half-Life from Model Lake : 5.402E+017 hours (2.251E+016 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 5.6e-007 0.576 1000 Water 24.7 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.83e+003 hr
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