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4-[2-(4-Chlorophenyl)-4,6-dioxo-3-(4-pyridinyl)hexahydro-5H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl acetate
CC(=O)Oc1ccc(cc1)N2C(=O)C3C(N(OC3C2=O)c4ccc(cc4)Cl)c5ccncc5
InChI=1S/C24H18ClN3O5/c1-14(29)32-19-8-6-17(7-9-19)27-23(30)20-21(15-10-12-26-13-11-15)28(33-22(20)24(27)31)18-4-2-16(25)3-5-18/h2-13,20-22H,1H3
NTOSEPWAYNONFU-UHFFFAOYSA-N
CSID:2379706, http://www.chemspider.com/Chemical-Structure.2379706.html (accessed 22:48, Jul 7, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.56 (Adapted Stein & Brown method) Melting Pt (deg C): 288.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-015 (Modified Grain method) Subcooled liquid VP: 1.66E-012 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): 681.4 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -14.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3639 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8935 (months ) Biowin4 (Primary Survey Model) : 3.2234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2373 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1340 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): 2.21E-010 Pa (1.66E-012 mm Hg) Log Koa (Koawin est ): 16.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+004 Octanol/air (Koa) model: 3.05E+003 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 = 61.9754 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.071 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 : 1.837E+005 Log Koc: 5.264 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.760E+000 L/mol-sec Kb Half-Life at pH 8: 2.907 days Kb Half-Life at pH 7: 29.066 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.699 (BCF = 5.004) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 1.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.7E+012 hours (4.042E+011 days) Half-Life from Model Lake : 1.058E+014 hours (4.409E+012 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00114 4.14 1000 Water 27.3 1.44e+003 1000 Soil 72.6 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.72e+003 hr
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