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4-{4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-1,2-oxazolidine-3,5-dione
Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC4C(=O)NOC4=O
InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)
QBQLYIISSRXYKL-UHFFFAOYSA-N
CSID:135728, http://www.chemspider.com/Chemical-Structure.135728.html (accessed 08:16, Jun 17, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.64 (Adapted Stein & Brown method) Melting Pt (deg C): 270.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-014 (Modified Grain method) Subcooled liquid VP: 1.67E-011 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): 2.49 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.843E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -14.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9847 Biowin2 (Non-Linear Model) : 0.9614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.1580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1942 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1765 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): 2.23E-009 Pa (1.67E-011 mm Hg) Log Koa (Koawin est ): 18.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+003 Octanol/air (Koa) model: 7.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.5965 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.190 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 : 2.917E+005 Log Koc: 5.465 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 = 2.128 (BCF = 134.4) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.186E+013 hours (1.328E+012 days) Half-Life from Model Lake : 3.476E+014 hours (1.448E+013 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 1.75e-005 4.38 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.18 1.3e+004 0 Persistence Time: 2.86e+003 hr
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