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3-(2-Furylmethyl)-11-methyl-6-oxo-3,4-dihydro-2H,6H-benzo[3,4]chromeno[8,7-e][1,3]oxazin-3-ium
O=C4Oc3c1c(OC[NH+](C1)Cc2occc2)cc(c3c5c4cccc5)C
InChI=1S/C21H17NO4/c1-13-9-18-17(11-22(12-25-18)10-14-5-4-8-24-14)20-19(13)15-6-2-3-7-16(15)21(23)26-20/h2-9H,10-12H2,1H3/p+1
LLYYEQCIHJIHTO-UHFFFAOYSA-O
CSID:5326509, http://www.chemspider.com/Chemical-Structure.5326509.html (accessed 02:16, Apr 30, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.62 (Adapted Stein & Brown method) Melting Pt (deg C): 219.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-008 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): 6.441 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.961E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -8.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7377 Biowin2 (Non-Linear Model) : 0.9404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1840 (months ) Biowin4 (Primary Survey Model) : 3.2961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1484 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1588 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 11.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 0.173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.6103 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.500 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.131E+005 Log Koc: 5.053 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 = 1.912 (BCF = 81.66) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 8.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+007 hours (5.33E+005 days) Half-Life from Model Lake : 1.396E+008 hours (5.815E+006 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 0.0162 0.883 1000 Water 12.7 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 0.828 1.3e+004 0 Persistence Time: 1.9e+003 hr
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