Try beta.chemspider
2-[(2,4-Dichlorobenzyl)amino]-2-oxoethyl (1,3-dioxooctahydro-2H-isoindol-2-yl)acetate
c1cc(c(cc1Cl)Cl)CNC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O
InChI=1S/C19H20Cl2N2O5/c20-12-6-5-11(15(21)7-12)8-22-16(24)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h5-7,13-14H,1-4,8-10H2,(H,22,24)
NBIFUDPTAIIPHK-UHFFFAOYSA-N
CSID:4042960, http://www.chemspider.com/Chemical-Structure.4042960.html (accessed 15:54, May 21, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.50 (Adapted Stein & Brown method) Melting Pt (deg C): 282.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-015 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 9.619 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.057E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -13.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5636 Biowin2 (Non-Linear Model) : 0.4209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9277 (months ) Biowin4 (Primary Survey Model) : 3.3350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0953 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0073 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): 4.92E-010 Pa (3.69E-012 mm Hg) Log Koa (Koawin est ): 16.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+003 Octanol/air (Koa) model: 8.51E+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 = 48.5337 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.645 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 : 3.54E+004 Log Koc: 4.549 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.411E+000 L/mol-sec Kb Half-Life at pH 8: 5.684 days Kb Half-Life at pH 7: 56.844 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.403 (BCF = 25.32) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 3.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+012 hours (1.331E+011 days) Half-Life from Model Lake : 3.484E+013 hours (1.451E+012 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000989 5.29 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.53e+003 hr
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