Try beta.chemspider
[2-(2,4-dimethylanilino)-2-oxo-ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindoline-5-carboxylate
Cc1ccc(c(c1)C)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C3=O)CCc4ccccc4
InChI=1S/C27H24N2O5/c1-17-8-11-23(18(2)14-17)28-24(30)16-34-27(33)20-9-10-21-22(15-20)26(32)29(25(21)31)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,30)
OLEZBHATMNXRKP-UHFFFAOYSA-N
CSID:1004404, http://www.chemspider.com/Chemical-Structure.1004404.html (accessed 02:19, Jul 4, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 732.18 (Adapted Stein & Brown method) Melting Pt (deg C): 321.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-017 (Modified Grain method) Subcooled liquid VP: 2.28E-014 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): 0.09942 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.344E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -15.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2066 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0738 (months ) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0409 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2048 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): 3.04E-012 Pa (2.28E-014 mm Hg) Log Koa (Koawin est ): 20.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E+005 Octanol/air (Koa) model: 3.71E+007 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 = 45.9977 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.790 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 : 7667 Log Koc: 3.885 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.875E+000 L/mol-sec Kb Half-Life at pH 8: 2.791 days Kb Half-Life at pH 7: 27.905 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.028 (BCF = 1066) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+014 hours (4.654E+012 days) Half-Life from Model Lake : 1.218E+015 hours (5.077E+013 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.00441 5.58 1000 Water 6.86 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.26e+003 hr
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