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- Double-bond stereo
2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl ethyl (2E)-2-butenedioate
CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChI=1S/C15H15NO7/c1-2-20-14(18)5-6-15(19)21-8-13(17)16-10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17)/b6-5+
IHIBLYSNDJDNNG-AATRIKPKSA-N
CSID:4766390, http://www.chemspider.com/Chemical-Structure.4766390.html (accessed 23:22, May 9, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.12 (Adapted Stein & Brown method) Melting Pt (deg C): 179.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-009 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 63.14 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 321.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.285E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -14.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4169 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5991 (weeks-months) Biowin4 (Primary Survey Model) : 4.2018 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1169 Biowin6 (MITI Non-Linear Model): 0.9611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3870 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): 3.47E-005 Pa (2.6E-007 mm Hg) Log Koa (Koawin est ): 16.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0865 Octanol/air (Koa) model: 1.6E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.758 Mackay model : 0.874 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.3307 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.2617 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.53 Log Koc: 1.022 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.339E+000 L/mol-sec Kb Half-Life at pH 8: 5.993 days Kb Half-Life at pH 7: 59.930 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.251 (BCF = 17.82) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.263E+012 hours (3.443E+011 days) Half-Life from Model Lake : 9.015E+013 hours (3.756E+012 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 5.39e-009 1.96 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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