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5-Acetyl-6-(benzyloxy)-3-methyl-2-oxo-4-phenyl-1,2-oxazinan-2-ium
CC1C(C(C(O[N+]1=O)OCc2ccccc2)C(=O)C)c3ccccc3
InChI=1S/C20H22NO4/c1-14-18(17-11-7-4-8-12-17)19(15(2)22)20(25-21(14)23)24-13-16-9-5-3-6-10-16/h3-12,14,18-20H,13H2,1-2H3/q+1
NCTHKRRUJWVBOW-UHFFFAOYSA-N
CSID:4900842, http://www.chemspider.com/Chemical-Structure.4900842.html (accessed 23:41, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.84 (Adapted Stein & Brown method) Melting Pt (deg C): 245.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 179.6 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.564E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -16.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5558 Biowin2 (Non-Linear Model) : 0.1777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3849 (weeks-months) Biowin4 (Primary Survey Model) : 3.2659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1357 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8982 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): 5.97E-008 Pa (4.48E-010 mm Hg) Log Koa (Koawin est ): 18.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.2 Octanol/air (Koa) model: 1.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4443 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.234 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.558E+004 Log Koc: 4.408 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 = 0.739 (BCF = 5.478) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 3.97E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.721E+015 hours (1.134E+014 days) Half-Life from Model Lake : 2.968E+016 hours (1.237E+015 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.31e-008 4.47 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.36e+003 hr
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