2-(4-Morpholinyl)-4H-chromen-4-one
c1ccc2c(c1)c(=O)cc(o2)N3CCOCC3
InChI=1S/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2
QNFWERYZJLBANZ-UHFFFAOYSA-N
CSID:116031, http://www.chemspider.com/Chemical-Structure.116031.html (accessed 07:45, Nov 29, 2023)
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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.94 (Adapted Stein & Brown method) Melting Pt (deg C): 131.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-006 (Modified Grain method) Subcooled liquid VP: 8.09E-005 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): 9.025e+004 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46844 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.323E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -8.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2236 Biowin2 (Non-Linear Model) : 0.0158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3441 (weeks-months) Biowin4 (Primary Survey Model) : 3.2713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3717 Biowin6 (MITI Non-Linear Model): 0.1845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6452 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): 0.0108 Pa (8.09E-005 mm Hg) Log Koa (Koawin est ): 8.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000278 Octanol/air (Koa) model: 0.00022 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00995 Mackay model : 0.0218 Octanol/air (Koa) model: 0.0173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.6709 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.04 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.81E+006 hours (3.254E+005 days) Half-Life from Model Lake : 8.52E+007 hours (3.55E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00154 1.37 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1e+003 hr
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