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Dimethyl 2-benzyl-4-{[5-(methoxycarbonyl)-3,5-dimethyl-2-oxotetrahydro-3-furanyl]methyl}-2,4-dimethylpentanedioate
CC1(CC(OC1=O)(C)C(=O)OC)CC(C)(CC(C)(Cc2ccccc2)C(=O)OC)C(=O)OC
InChI=1S/C25H34O8/c1-22(18(26)30-5,13-17-11-9-8-10-12-17)14-23(2,19(27)31-6)15-24(3)16-25(4,21(29)32-7)33-20(24)28/h8-12H,13-16H2,1-7H3
KKWPTOZVWOLBJZ-UHFFFAOYSA-N
CSID:3270324, http://www.chemspider.com/Chemical-Structure.3270324.html (accessed 15:43, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.93 (Adapted Stein & Brown method) Melting Pt (deg C): 196.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-010 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 0.477 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.593E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6711 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8365 (months ) Biowin4 (Primary Survey Model) : 3.4188 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0883 Biowin6 (MITI Non-Linear Model): 0.9056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8192 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): 3.08E-006 Pa (2.31E-008 mm Hg) Log Koa (Koawin est ): 13.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.974 Octanol/air (Koa) model: 5.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0463 E-12 cm3/molecule-sec Half-Life = 0.968 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.336E+006 Log Koc: 6.126 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.379 (BCF = 239.5) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+008 hours (5.195E+006 days) Half-Life from Model Lake : 1.36E+009 hours (5.667E+007 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 23.2 1000 Water 8.51 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.92e+003 hr
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