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2-[4-(2-Methyl-2-propanyl)phenyl]-2-oxoethyl 4-(4-methoxyphenyl)-4-oxobutanoate
CC(C)(C)c1ccc(cc1)C(=O)COC(=O)CCC(=O)c2ccc(cc2)OC
InChI=1S/C23H26O5/c1-23(2,3)18-9-5-17(6-10-18)21(25)15-28-22(26)14-13-20(24)16-7-11-19(27-4)12-8-16/h5-12H,13-15H2,1-4H3
RSXYLECTPNSQLL-UHFFFAOYSA-N
CSID:1710747, http://www.chemspider.com/Chemical-Structure.1710747.html (accessed 01:13, Jul 7, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.25 (Adapted Stein & Brown method) Melting Pt (deg C): 192.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-009 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.5246 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-012 atm-m3/mole Group Method: 6.89E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.552E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -9.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7013 Biowin2 (Non-Linear Model) : 0.7818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1790 (months ) Biowin4 (Primary Survey Model) : 3.4041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6320 Biowin6 (MITI Non-Linear Model): 0.4125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9358 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): 2.05E-005 Pa (1.54E-007 mm Hg) Log Koa (Koawin est ): 14.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.146 Octanol/air (Koa) model: 46.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.841 Mackay model : 0.921 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9619 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1569 Log Koc: 3.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.381E-001 L/mol-sec Kb Half-Life at pH 8: 10.869 days Kb Half-Life at pH 7: 108.688 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.953 (BCF = 89.81) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.562E+008 hours (1.067E+007 days) Half-Life from Model Lake : 2.794E+009 hours (1.164E+008 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.000164 9.18 1000 Water 7.59 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 8.22 1.3e+004 0 Persistence Time: 3.11e+003 hr
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