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2-[(Allylcarbamoyl)amino]-2-oxoethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-3-pyrrolidinecarboxylate
C=CCNC(=O)NC(=O)COC(=O)C1CC(=O)N(C1)c2ccc3c(c2)OCCO3
InChI=1S/C19H21N3O7/c1-2-5-20-19(26)21-16(23)11-29-18(25)12-8-17(24)22(10-12)13-3-4-14-15(9-13)28-7-6-27-14/h2-4,9,12H,1,5-8,10-11H2,(H2,20,21,23,26)
GRNNZPCWFXNKER-UHFFFAOYSA-N
CSID:3762861, http://www.chemspider.com/Chemical-Structure.3762861.html (accessed 02:35, Jul 7, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.22 (Adapted Stein & Brown method) Melting Pt (deg C): 288.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-015 (Modified Grain method) Subcooled liquid VP: 1.7E-012 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): 93.52 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27751 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 : 1.19E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -18.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2451 Biowin2 (Non-Linear Model) : 0.0569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3764 (weeks-months) Biowin4 (Primary Survey Model) : 3.6806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2127 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9042 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): 2.27E-010 Pa (1.7E-012 mm Hg) Log Koa (Koawin est ): 18.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+004 Octanol/air (Koa) model: 8.38E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 284.3558 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.083 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.385000 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.308 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 : 12.07 Log Koc: 1.082 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.074E-001 L/mol-sec Kb Half-Life at pH 8: 74.659 days Kb Half-Life at pH 7: 2.044 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.22 (estimated) Volatilization from Water: Henry LC: 1.19E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.882E+016 hours (4.117E+015 days) Half-Life from Model Lake : 1.078E+018 hours (4.492E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.81e-007 0.746 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 987 hr
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