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Methyl 4-{[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]oxy}benzoate
COC(=O)c1ccc(cc1)OC(=O)CCN2C(=O)c3ccccc3C2=O
InChI=1S/C19H15NO6/c1-25-19(24)12-6-8-13(9-7-12)26-16(21)10-11-20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9H,10-11H2,1H3
SACRZWFFGBPRNS-UHFFFAOYSA-N
CSID:947483, http://www.chemspider.com/Chemical-Structure.947483.html (accessed 18:06, Apr 26, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.00 (Adapted Stein & Brown method) Melting Pt (deg C): 230.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method) Subcooled liquid VP: 2.96E-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): 36.13 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -11.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9277 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6988 (weeks-months) Biowin4 (Primary Survey Model) : 3.7959 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5134 Biowin6 (MITI Non-Linear Model): 0.2803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3888 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): 3.95E-007 Pa (2.96E-009 mm Hg) Log Koa (Koawin est ): 13.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6792 E-12 cm3/molecule-sec Half-Life = 0.493 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.921 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 : 135.4 Log Koc: 2.132 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.973E+000 L/mol-sec Kb Half-Life at pH 8: 4.066 days Kb Half-Life at pH 7: 40.662 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.296 (BCF = 19.78) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.512E+009 hours (2.713E+008 days) Half-Life from Model Lake : 7.104E+010 hours (2.96E+009 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.000625 11.8 1000 Water 15.2 900 1000 Soil 84.6 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.68e+003 hr
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