Try beta.chemspider
2-(2-Furyl)-3-(4-methoxybenzyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
COc1ccc(cc1)Cn2c(=O)c3c(=O)c4ccccc4oc3nc2c5ccco5
InChI=1S/C23H16N2O5/c1-28-15-10-8-14(9-11-15)13-25-21(18-7-4-12-29-18)24-22-19(23(25)27)20(26)16-5-2-3-6-17(16)30-22/h2-12H,13H2,1H3
LYTTZGMOTPDGKB-UHFFFAOYSA-N
CSID:579989, http://www.chemspider.com/Chemical-Structure.579989.html (accessed 13:46, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.83 (Adapted Stein & Brown method) Melting Pt (deg C): 249.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-013 (Modified Grain method) Subcooled liquid VP: 2.62E-010 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): 0.4705 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25066 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.068E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0377 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1214 (months ) Biowin4 (Primary Survey Model) : 3.6075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1909 Biowin6 (MITI Non-Linear Model): 0.0307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9043 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): 3.49E-008 Pa (2.62E-010 mm Hg) Log Koa (Koawin est ): 18.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 85.9 Octanol/air (Koa) model: 1.33E+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 = 177.7874 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 4.4E+004 Log Koc: 4.643 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 = 1.896 (BCF = 78.74) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.012E+012 hours (3.755E+011 days) Half-Life from Model Lake : 9.831E+013 hours (4.096E+012 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 3.28e-006 0.931 1000 Water 7.76 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.98 1.3e+004 0 Persistence Time: 3.07e+003 hr
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