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Ethyl 4-(1-mesityl-1-oxo-2-butanyl)-5,5-dimethyl-2-oxotetrahydro-3-furancarboxylate
CCC(C1C(C(=O)OC1(C)C)C(=O)OCC)C(=O)c2c(cc(cc2C)C)C
InChI=1S/C22H30O5/c1-8-15(19(23)16-13(4)10-12(3)11-14(16)5)18-17(20(24)26-9-2)21(25)27-22(18,6)7/h10-11,15,17-18H,8-9H2,1-7H3
AUGICTWZDMWTJI-UHFFFAOYSA-N
CSID:3561654, http://www.chemspider.com/Chemical-Structure.3561654.html (accessed 13:47, Apr 23, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.15 (Adapted Stein & Brown method) Melting Pt (deg C): 186.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-009 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.8772 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.404E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -8.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1929 (months ) Biowin4 (Primary Survey Model) : 3.3841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6864 Biowin6 (MITI Non-Linear Model): 0.3964 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2058 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): 1.64E-005 Pa (1.23E-007 mm Hg) Log Koa (Koawin est ): 12.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.183 Octanol/air (Koa) model: 0.537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.936 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.5122 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.701 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2681 Log Koc: 3.428 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 = 1.796 (BCF = 62.54) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 2.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.741E+006 hours (1.975E+005 days) Half-Life from Model Lake : 5.172E+007 hours (2.155E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0098 5.4 1000 Water 8.33 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 5.52 1.3e+004 0 Persistence Time: 2.87e+003 hr
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