Try beta.chemspider
2-Oxo-2-phenylethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-3-phenylpropanoate
c1ccc(cc1)CC(C(=O)OCC(=O)c2ccccc2)N3C(=O)C4C5CC(C4C3=O)C=C5
InChI=1S/C26H23NO5/c28-21(17-9-5-2-6-10-17)15-32-26(31)20(13-16-7-3-1-4-8-16)27-24(29)22-18-11-12-19(14-18)23(22)25(27)30/h1-12,18-20,22-23H,13-15H2
HMOOHAJODBTTHZ-UHFFFAOYSA-N
CSID:2175278, http://www.chemspider.com/Chemical-Structure.2175278.html (accessed 13:54, Jul 8, 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.31 (Adapted Stein & Brown method) Melting Pt (deg C): 271.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-014 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 2.481 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.175E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -11.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0349 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3370 (weeks-months) Biowin4 (Primary Survey Model) : 3.3761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0030 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2728 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): 2.13E-009 Pa (1.6E-011 mm Hg) Log Koa (Koawin est ): 14.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+003 Octanol/air (Koa) model: 80.2 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 = 97.2451 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 3.836E+004 Log Koc: 4.584 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 = 1.082 (BCF = 12.07) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.454E+009 hours (2.689E+008 days) Half-Life from Model Lake : 7.041E+010 hours (2.934E+009 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0305 0.904 1000 Water 16.7 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.954 8.1e+003 0 Persistence Time: 1.18e+003 hr
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