Try beta.chemspider
[4-(1,3-Benzodioxol-5-yl)-3,5-dioxo-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-1-yl]methylene diacetate
CC(=O)OC(C12C=CC(O1)C3C2C(=O)N(C3=O)c4ccc5c(c4)OCO5)OC(=O)C
InChI=1S/C20H17NO9/c1-9(22)28-19(29-10(2)23)20-6-5-13(30-20)15-16(20)18(25)21(17(15)24)11-3-4-12-14(7-11)27-8-26-12/h3-7,13,15-16,19H,8H2,1-2H3
GOHIRJQRASOAHI-UHFFFAOYSA-N
CSID:2186372, http://www.chemspider.com/Chemical-Structure.2186372.html (accessed 06:19, May 8, 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) = -2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.90 (Adapted Stein & Brown method) Melting Pt (deg C): 243.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-012 (Modified Grain method) Subcooled liquid VP: 5.34E-010 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): 1.243e+005 log Kow used: -2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98810 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.981E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.00 (KowWin est) Log Kaw used: -15.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3278 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3236 (weeks-months) Biowin4 (Primary Survey Model) : 3.5237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2741 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6205 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): 7.12E-008 Pa (5.34E-010 mm Hg) Log Koa (Koawin est ): 13.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.1 Octanol/air (Koa) model: 12.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.6302 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.809 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.322500 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.350 Hrs Fraction sorbed to airborne particulates (phi): 1 (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 : 5.611E-003 L/mol-sec Kb Half-Life at pH 8: 3.914 years Kb Half-Life at pH 7: 39.144 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.00 (estimated) Volatilization from Water: Henry LC: 4.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.411E+014 hours (1.004E+013 days) Half-Life from Model Lake : 2.63E+015 hours (1.096E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.89e-007 0.647 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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