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Ethyl 2-(2-methyl-2-propanyl)-5-[(4-nitrobenzoyl)oxy]-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1C(C)(C)C)OC(=O)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C22H21NO7/c1-5-28-21(25)18-16-12-15(10-11-17(16)30-19(18)22(2,3)4)29-20(24)13-6-8-14(9-7-13)23(26)27/h6-12H,5H2,1-4H3
MYVQKOLTSOLLOF-UHFFFAOYSA-N
CSID:1113216, http://www.chemspider.com/Chemical-Structure.1113216.html (accessed 03:20, May 29, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.88 (Adapted Stein & Brown method) Melting Pt (deg C): 205.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-010 (Modified Grain method) Subcooled liquid VP: 3.92E-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): 0.01604 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4111 Biowin2 (Non-Linear Model) : 0.7491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1887 (months ) Biowin4 (Primary Survey Model) : 3.4503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1643 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3288 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): 5.23E-006 Pa (3.92E-008 mm Hg) Log Koa (Koawin est ): 13.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.574 Octanol/air (Koa) model: 24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5847 E-12 cm3/molecule-sec Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.545E+004 Log Koc: 4.878 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.777E+001 L/mol-sec Kb Half-Life at pH 8: 10.836 hours Kb Half-Life at pH 7: 4.515 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.646 (BCF = 4425) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+007 hours (4.54E+005 days) Half-Life from Model Lake : 1.189E+008 hours (4.952E+006 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.00944 15.5 1000 Water 3.56 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 39.5 1.3e+004 0 Persistence Time: 4.47e+003 hr
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