Try beta.chemspider
5-(3,4-Dimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
COc1ccc(cc1OC)C2c3c([nH]c(=O)[nH]c3=O)NC4=C2C(=O)c5c4cccc5
InChI=1S/C22H17N3O5/c1-29-13-8-7-10(9-14(13)30-2)15-16-18(11-5-3-4-6-12(11)19(16)26)23-20-17(15)21(27)25-22(28)24-20/h3-9,15H,1-2H3,(H3,23,24,25,27,28)
IRJNFFXALBFQFE-UHFFFAOYSA-N
CSID:2133132, http://www.chemspider.com/Chemical-Structure.2133132.html (accessed 17:49, May 21, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.05 (Adapted Stein & Brown method) Melting Pt (deg C): 304.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-016 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 114.5 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1721 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 : 8.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.464E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -17.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0346 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1186 (months ) Biowin4 (Primary Survey Model) : 3.3725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1021 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0690 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): 2.84E-011 Pa (2.13E-013 mm Hg) Log Koa (Koawin est ): 19.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+005 Octanol/air (Koa) model: 3.01E+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 = 151.3609 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 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 : 2875 Log Koc: 3.459 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 = -0.272 (BCF = 0.5343) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 8.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+016 hours (5.505E+014 days) Half-Life from Model Lake : 1.441E+017 hours (6.006E+015 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 7.38e-006 0.887 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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