Try beta.chemspider
Methyl 3-(1,3-benzodioxol-5-yl)-2-oxiranecarboxylate
COC(=O)C1C(O1)c2ccc3c(c2)OCO3
InChI=1S/C11H10O5/c1-13-11(12)10-9(16-10)6-2-3-7-8(4-6)15-5-14-7/h2-4,9-10H,5H2,1H3
NWSJMUCMPCFBOB-UHFFFAOYSA-N
CSID:235357, http://www.chemspider.com/Chemical-Structure.235357.html (accessed 04:26, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.25 (Adapted Stein & Brown method) Melting Pt (deg C): 88.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000262 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 7928 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2551e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.662E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -5.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2261 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8223 (weeks ) Biowin4 (Primary Survey Model) : 3.7269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4628 Biowin6 (MITI Non-Linear Model): 0.1569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1051 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 6.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 8.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.3745 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.068 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Total Ka (acid-catalyzed) at 25 deg C : 9.298E-003 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.180E-003 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 23.621 years [cis-isomer] Ka Half-Life at pH 7: 100.761 years [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 3.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+004 hours (1192 days) Half-Life from Model Lake : 3.123E+005 hours (1.301E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0859 0.705 1000 Water 44.3 360 1000 Soil 55.6 720 1000 Sediment 0.0851 3.24e+003 0 Persistence Time: 373 hr
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