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2-(3-Bromo-4-methoxyphenyl)-2-oxoethyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
COc1ccc(cc1Br)C(=O)COC(=O)C2CC3CCCC(C2)C3=O
InChI=1S/C19H21BrO5/c1-24-17-6-5-11(9-15(17)20)16(21)10-25-19(23)14-7-12-3-2-4-13(8-14)18(12)22/h5-6,9,12-14H,2-4,7-8,10H2,1H3
GGXROHQYBOTYDW-UHFFFAOYSA-N
CSID:11689164, http://www.chemspider.com/Chemical-Structure.11689164.html (accessed 18:09, May 21, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.44 (Adapted Stein & Brown method) Melting Pt (deg C): 195.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-009 (Modified Grain method) Subcooled liquid VP: 2.03E-007 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): 1.068 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-012 atm-m3/mole Group Method: 1.31E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.639E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -9.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7621 Biowin2 (Non-Linear Model) : 0.7193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1958 (months ) Biowin4 (Primary Survey Model) : 3.3654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6462 Biowin6 (MITI Non-Linear Model): 0.3212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4194 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): 2.71E-005 Pa (2.03E-007 mm Hg) Log Koa (Koawin est ): 13.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.111 Octanol/air (Koa) model: 20.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.8 Mackay model : 0.899 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.2159 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356 Log Koc: 2.551 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.887E-002 L/mol-sec Kb Half-Life at pH 8: 277.832 days Kb Half-Life at pH 7: 7.607 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.526 (BCF = 33.54) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 2.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.245E+008 hours (1.769E+007 days) Half-Life from Model Lake : 4.631E+009 hours (1.93E+008 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 8.7e-005 7.97 1000 Water 8.52 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.43 1.3e+004 0 Persistence Time: 2.92e+003 hr
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