Try beta.chemspider
2-(4-Methylphenyl)-2-oxoethyl 3-benzoylbicyclo[2.2.1]heptane-2-carboxylate
Cc1ccc(cc1)C(=O)COC(=O)C2C3CCC(C3)C2C(=O)c4ccccc4
InChI=1S/C24H24O4/c1-15-7-9-16(10-8-15)20(25)14-28-24(27)22-19-12-11-18(13-19)21(22)23(26)17-5-3-2-4-6-17/h2-10,18-19,21-22H,11-14H2,1H3
NRXDZZLEASUNPG-UHFFFAOYSA-N
CSID:2199091, http://www.chemspider.com/Chemical-Structure.2199091.html (accessed 22:44, Jun 15, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.68 (Adapted Stein & Brown method) Melting Pt (deg C): 196.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-009 (Modified Grain method) Subcooled liquid VP: 8.92E-008 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): 0.4239 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-011 atm-m3/mole Group Method: 1.07E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.624E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -8.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4097 (weeks-months) Biowin4 (Primary Survey Model) : 3.4255 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4452 Biowin6 (MITI Non-Linear Model): 0.0980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9646 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-005 Pa (8.92E-008 mm Hg) Log Koa (Koawin est ): 13.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.252 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.4844 E-12 cm3/molecule-sec Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.046E+004 Log Koc: 4.019 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.381E-001 L/mol-sec Kb Half-Life at pH 8: 9.572 days Kb Half-Life at pH 7: 95.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.070 (BCF = 117.5) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 2.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.386E+007 hours (1.828E+006 days) Half-Life from Model Lake : 4.785E+008 hours (1.994E+007 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00237 13.2 1000 Water 9.46 900 1000 Soil 79.6 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 2.05e+003 hr
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