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(2Z)-2-[Ethoxy(hydroxy)methylene]-3-oxo-4,6-diphenyl-2,3,4,5-tetrahydro-1,4-oxazin-1-ium
O=C3C(/[O+]=C(/c1ccccc1)CN3c2ccccc2)=C(\O)OCC
InChI=1S/C19H17NO4/c1-2-23-19(22)17-18(21)20(15-11-7-4-8-12-15)13-16(24-17)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3/p+1
SURSRDJMARAKPE-UHFFFAOYSA-O
CSID:8240317, http://www.chemspider.com/Chemical-Structure.8240317.html (accessed 05:15, May 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.07 (Adapted Stein & Brown method) Melting Pt (deg C): 209.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-012 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 201.1 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.131E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8708 Biowin2 (Non-Linear Model) : 0.9153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6235 (weeks-months) Biowin4 (Primary Survey Model) : 3.7147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1881 Biowin6 (MITI Non-Linear Model): 0.0404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5478 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): 4.05E-008 Pa (3.04E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7858 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 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 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 : 223.8 Log Koc: 2.350 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 = 0.781 (BCF = 6.035) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 7.13E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.479E+011 hours (6.161E+009 days) Half-Life from Model Lake : 1.613E+012 hours (6.721E+010 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000283 1.46 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.38e+003 hr
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