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3-Nitrophenyl 2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-5-isoindolinecarboxylate
CCOC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)Oc4cccc(c4)[N+](=O)[O-]
InChI=1S/C24H16N2O8/c1-2-33-23(29)14-6-9-16(10-7-14)25-21(27)19-11-8-15(12-20(19)22(25)28)24(30)34-18-5-3-4-17(13-18)26(31)32/h3-13H,2H2,1H3
QJORRNXKZQGJLA-UHFFFAOYSA-N
CSID:4272122, http://www.chemspider.com/Chemical-Structure.4272122.html (accessed 02:17, May 6, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.22 (Adapted Stein & Brown method) Melting Pt (deg C): 290.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 0.9593 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029866 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.472E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5717 Biowin2 (Non-Linear Model) : 0.8930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2926 (weeks-months) Biowin4 (Primary Survey Model) : 3.5330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0175 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1376 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): 1.77E-010 Pa (1.33E-012 mm Hg) Log Koa (Koawin est ): 15.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+004 Octanol/air (Koa) model: 2.25E+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 = 6.5375 E-12 cm3/molecule-sec Half-Life = 1.636 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.633 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 : 726.3 Log Koc: 2.861 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E+002 L/mol-sec Kb Half-Life at pH 8: 1.808 hours Kb Half-Life at pH 7: 18.082 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.766 (BCF = 58.4) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 4.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.97E+011 hours (1.237E+010 days) Half-Life from Model Lake : 3.24E+012 hours (1.35E+011 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.0409 39.3 1000 Water 12.4 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.446 8.1e+003 0 Persistence Time: 1.76e+003 hr
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