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2-(4-Acetylphenyl)-5-benzoyl-1H-isoindole-1,3(2H)-dione
CC(=O)c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)c4ccccc4
InChI=1S/C23H15NO4/c1-14(25)15-7-10-18(11-8-15)24-22(27)19-12-9-17(13-20(19)23(24)28)21(26)16-5-3-2-4-6-16/h2-13H,1H3
SNQUYMBLTCVUMM-UHFFFAOYSA-N
CSID:936927, http://www.chemspider.com/Chemical-Structure.936927.html (accessed 01:30, Jul 10, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.69 (Adapted Stein & Brown method) Melting Pt (deg C): 263.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 4.37E-011 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): 17.68 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.94796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.941E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -11.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7134 Biowin2 (Non-Linear Model) : 0.2070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3599 (weeks-months) Biowin4 (Primary Survey Model) : 3.2753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0523 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9542 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): 5.83E-009 Pa (4.37E-011 mm Hg) Log Koa (Koawin est ): 14.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 515 Octanol/air (Koa) model: 120 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 = 13.8812 E-12 cm3/molecule-sec Half-Life = 0.771 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.246 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 : 129.7 Log Koc: 2.113 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.648 (BCF = 4.449) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.252E+010 hours (1.355E+009 days) Half-Life from Model Lake : 3.548E+011 hours (1.478E+010 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.00968 18.5 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.219 8.1e+003 0 Persistence Time: 1.73e+003 hr
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