Try beta.chemspider
2-(3,4-Dimethylphenyl)-2-oxoethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoate
Cc1ccc(cc1C)C(=O)COC(=O)c2ccccc2N3C(=O)C4C5CC(C4C3=O)C=C5
InChI=1S/C26H23NO5/c1-14-7-8-16(11-15(14)2)21(28)13-32-26(31)19-5-3-4-6-20(19)27-24(29)22-17-9-10-18(12-17)23(22)25(27)30/h3-11,17-18,22-23H,12-13H2,1-2H3
SWRWWTDDKKIXBK-UHFFFAOYSA-N
CSID:2198854, http://www.chemspider.com/Chemical-Structure.2198854.html (accessed 14:03, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.29 (Adapted Stein & Brown method) Melting Pt (deg C): 274.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-014 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 11.18 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.503E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -10.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8334 Biowin2 (Non-Linear Model) : 0.8443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2181 (months ) Biowin4 (Primary Survey Model) : 3.2978 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1677 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8788 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): 1.4E-009 Pa (1.05E-011 mm Hg) Log Koa (Koawin est ): 13.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E+003 Octanol/air (Koa) model: 3.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.4150 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.577 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 : 6857 Log Koc: 3.836 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.492 (BCF = 3.105) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 6.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.782E+009 hours (7.424E+007 days) Half-Life from Model Lake : 1.944E+010 hours (8.099E+008 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.0289 0.958 1000 Water 18.4 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight