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Ethyl 4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)c3ccccc3C2=O
InChI=1S/C18H21N3O5/c1-2-26-18(25)20-11-9-19(10-12-20)15(22)7-8-21-16(23)13-5-3-4-6-14(13)17(21)24/h3-6H,2,7-12H2,1H3
AWWDUHWQUNLBBB-UHFFFAOYSA-N
CSID:951830, http://www.chemspider.com/Chemical-Structure.951830.html (accessed 03:24, Apr 25, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.21 (Adapted Stein & Brown method) Melting Pt (deg C): 249.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-013 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 643.4 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1276.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.813E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -17.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.836 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8661 Biowin2 (Non-Linear Model) : 0.8329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3041 (weeks-months) Biowin4 (Primary Survey Model) : 3.7283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0134 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5952 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): 3.41E-008 Pa (2.56E-010 mm Hg) Log Koa (Koawin est ): 18.836 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.9 Octanol/air (Koa) model: 1.68E+006 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 = 80.5486 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.593 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 : 266.4 Log Koc: 2.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.136 (BCF = 1.366) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.39E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.528E+016 hours (1.053E+015 days) Half-Life from Model Lake : 2.758E+017 hours (1.149E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 3.26e-009 3.19 1000 Water 39.6 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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