Try beta.chemspider
Methyl 4-(5-amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoate
COC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)N
InChI=1S/C16H12N2O4/c1-22-16(21)9-2-5-11(6-3-9)18-14(19)12-7-4-10(17)8-13(12)15(18)20/h2-8H,17H2,1H3
YIYXYIGDVXZEKU-UHFFFAOYSA-N
CSID:719862, http://www.chemspider.com/Chemical-Structure.719862.html (accessed 19:01, May 16, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.35 (Adapted Stein & Brown method) Melting Pt (deg C): 229.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-011 (Modified Grain method) Subcooled liquid VP: 3.26E-009 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): 2092 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.857E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5469 Biowin2 (Non-Linear Model) : 0.7259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5497 (weeks-months) Biowin4 (Primary Survey Model) : 3.5409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0747 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0175 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): 4.35E-007 Pa (3.26E-009 mm Hg) Log Koa (Koawin est ): 12.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9 Octanol/air (Koa) model: 0.426 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5686 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.12 Log Koc: 1.733 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.398E+009 hours (3.499E+008 days) Half-Life from Model Lake : 9.162E+010 hours (3.817E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000646 5.63 1000 Water 41.4 900 1000 Soil 58.5 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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