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3-[2-(4-Fluorophenyl)ethyl]-10-methyl-8-oxo-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-3-ium
CCCc1cc(=O)oc2c1cc3c(c2C)OC[NH+](C3)CCc4ccc(cc4)F
InChI=1S/C23H24FNO3/c1-3-4-17-12-21(26)28-23-15(2)22-18(11-20(17)23)13-25(14-27-22)10-9-16-5-7-19(24)8-6-16/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3/p+1
LYOQYBFGUSFXSM-UHFFFAOYSA-O
CSID:1396619, http://www.chemspider.com/Chemical-Structure.1396619.html (accessed 07:44, Jul 9, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.40 (Adapted Stein & Brown method) Melting Pt (deg C): 208.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-010 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 5.023 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40942 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.120E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -7.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0890 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6995 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1916 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9476 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): 6.04E-006 Pa (4.53E-008 mm Hg) Log Koa (Koawin est ): 12.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.497 Octanol/air (Koa) model: 0.318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.9342 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.66E+005 Log Koc: 5.425 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 = 2.818 (BCF = 657) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 7.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.633E+006 hours (6.806E+004 days) Half-Life from Model Lake : 1.782E+007 hours (7.425E+005 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.00883 1.41 1000 Water 4.86 4.32e+003 1000 Soil 86.4 8.64e+003 1000 Sediment 8.76 3.89e+004 0 Persistence Time: 5.77e+003 hr
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