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N-[2-(1,3-Benzodioxol-5-yl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]propanamide
CCC(=O)Nc1c2c(c3ccccc3oc2=O)nc(n1)c4ccc5c(c4)OCO5
InChI=1S/C21H15N3O5/c1-2-16(25)22-20-17-18(12-5-3-4-6-13(12)29-21(17)26)23-19(24-20)11-7-8-14-15(9-11)28-10-27-14/h3-9H,2,10H2,1H3,(H,22,23,24,25)
ZNKUSCBMSLLEIR-UHFFFAOYSA-N
CSID:1542815, http://www.chemspider.com/Chemical-Structure.1542815.html (accessed 01:40, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.57 (Adapted Stein & Brown method) Melting Pt (deg C): 276.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-014 (Modified Grain method) Subcooled liquid VP: 7.62E-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): 13.04 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2196.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.990E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -15.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2518 Biowin2 (Non-Linear Model) : 0.0686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4074 (weeks-months) Biowin4 (Primary Survey Model) : 3.7009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1481 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8503 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): 1.02E-009 Pa (7.62E-012 mm Hg) Log Koa (Koawin est ): 16.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+003 Octanol/air (Koa) model: 9.82E+003 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 = 279.6752 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.536 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 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 : 34.01 Log Koc: 1.532 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 = 0.496 (BCF = 3.134) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 2.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.324E+013 hours (2.218E+012 days) Half-Life from Model Lake : 5.808E+014 hours (2.42E+013 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.59e-005 0.624 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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