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3-[4-Chloro-5-(cyclopentyloxy)-2-fluorophenyl]-5-isopropylidene-1,3-oxazolidine-2,4-dione
CC(=C1C(=O)N(C(=O)O1)c2cc(c(cc2F)Cl)OC3CCCC3)C
InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3
JZPKLLLUDLHCEL-UHFFFAOYSA-N
CSID:9888955, http://www.chemspider.com/Chemical-Structure.9888955.html (accessed 20:37, Apr 23, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.31 (Adapted Stein & Brown method) Melting Pt (deg C): 216.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-009 (Modified Grain method) MP (exp database): 104 deg C Subcooled liquid VP: 1.69E-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): 1.34 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.216 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35254 mg/L Wat Sol (Exper. database match) = 0.22 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.935E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -4.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2814 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7457 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1788 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): 2.25E-006 Pa (1.69E-008 mm Hg) Log Koa (Koawin est ): 8.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33 Octanol/air (Koa) model: 6.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.00491 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3430 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.906 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2619 Log Koc: 3.418 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 = 2.584 (BCF = 383.7) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 1.77E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 624.1 hours (26 days) Half-Life from Model Lake : 6966 hours (290.2 days) Removal In Wastewater Treatment: Total removal: 43.16 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.68 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0175 1.88 1000 Water 5.87 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 4.94 3.89e+004 0 Persistence Time: 4.81e+003 hr
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