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2-[(2-Methoxyphenyl)amino]-2-oxoethyl 1-(3-nitrophenyl)-5-oxo-3-pyrrolidinecarboxylate
COc1ccccc1NC(=O)COC(=O)C2CC(=O)N(C2)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C20H19N3O7/c1-29-17-8-3-2-7-16(17)21-18(24)12-30-20(26)13-9-19(25)22(11-13)14-5-4-6-15(10-14)23(27)28/h2-8,10,13H,9,11-12H2,1H3,(H,21,24)
LYMKXHBESVPXQR-UHFFFAOYSA-N
CSID:12780904, http://www.chemspider.com/Chemical-Structure.12780904.html (accessed 00:52, Jun 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.26 (Adapted Stein & Brown method) Melting Pt (deg C): 272.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-011 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): 84.07 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.520E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -14.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9721 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0897 (months ) Biowin4 (Primary Survey Model) : 3.8599 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1815 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (Koawin est ): 16.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: 2.89E+003 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 = 19.6968 E-12 cm3/molecule-sec Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.516 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1460 Log Koc: 3.164 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 = 0.281 (BCF = 1.911) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 3.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.076E+013 hours (1.282E+012 days) Half-Life from Model Lake : 3.356E+014 hours (1.398E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 5.18e-005 13 1000 Water 39.2 1.44e+003 1000 Soil 60.7 2.88e+003 1000 Sediment 0.0905 1.3e+004 0 Persistence Time: 1.38e+003 hr
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