Try beta.chemspider
2-(4-Chlorophenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)propanoate
CC(C(=O)OCC(=O)c1ccc(cc1)Cl)N2C(=O)C3C4CCC(C4)C3C2=O
InChI=1S/C20H20ClNO5/c1-10(20(26)27-9-15(23)11-4-6-14(21)7-5-11)22-18(24)16-12-2-3-13(8-12)17(16)19(22)25/h4-7,10,12-13,16-17H,2-3,8-9H2,1H3
RXKHEFBXZOBWFB-UHFFFAOYSA-N
CSID:3631566, http://www.chemspider.com/Chemical-Structure.3631566.html (accessed 00:11, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.33 (Adapted Stein & Brown method) Melting Pt (deg C): 239.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-012 (Modified Grain method) Subcooled liquid VP: 8.89E-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): 23.21 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.955 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.348E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -10.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5605 Biowin2 (Non-Linear Model) : 0.2858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2488 (months ) Biowin4 (Primary Survey Model) : 3.3267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1610 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5896 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): 1.19E-007 Pa (8.89E-010 mm Hg) Log Koa (Koawin est ): 12.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.3 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4865 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1475 Log Koc: 3.169 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.226E-001 L/mol-sec Kb Half-Life at pH 8: 11.102 days Kb Half-Life at pH 7: 111.015 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.429 (BCF = 2.682) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.898E+008 hours (2.457E+007 days) Half-Life from Model Lake : 6.434E+009 hours (2.681E+008 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0158 6.85 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.29e+003 hr
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