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3-({4-[5-(Methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy}methyl)benzonitrile
COCC1CN(C(=O)O1)c2ccc(cc2)OCc3cccc(c3)C#N
InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3
MVVJINIUPYKZHR-UHFFFAOYSA-N
CSID:47493, http://www.chemspider.com/Chemical-Structure.47493.html (accessed 00:07, Apr 25, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.74 (Adapted Stein & Brown method) Melting Pt (deg C): 211.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-010 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 5.21 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.786E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -11.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7575 Biowin2 (Non-Linear Model) : 0.9356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2555 (weeks-months) Biowin4 (Primary Survey Model) : 3.5554 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0224 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1481 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): 4.17E-006 Pa (3.13E-008 mm Hg) Log Koa (Koawin est ): 14.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.719 Octanol/air (Koa) model: 99.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.9489 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.213 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 354.3 Log Koc: 2.549 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 = 1.897 (BCF = 78.88) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.638E+009 hours (3.183E+008 days) Half-Life from Model Lake : 8.333E+010 hours (3.472E+009 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 4.26e-005 6.42 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.631 8.1e+003 0 Persistence Time: 1.83e+003 hr
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