2-Mesityl-1H-isoindole-1,3(2H)-dione
Cc1cc(c(c(c1)C)N2C(=O)c3ccccc3C2=O)C
InChI=1S/C17H15NO2/c1-10-8-11(2)15(12(3)9-10)18-16(19)13-6-4-5-7-14(13)17(18)20/h4-9H,1-3H3
BUBIABFANCUFMT-UHFFFAOYSA-N
CSID:2117905, http://www.chemspider.com/Chemical-Structure.2117905.html (accessed 05:46, Apr 20, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.20 (Adapted Stein & Brown method) Melting Pt (deg C): 202.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-009 (Modified Grain method) Subcooled liquid VP: 9.17E-008 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): 28.3 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.138 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.493E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -5.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7852 Biowin2 (Non-Linear Model) : 0.7256 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3883 (weeks-months) Biowin4 (Primary Survey Model) : 3.2594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0965 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8518 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): 1.22E-005 Pa (9.17E-008 mm Hg) Log Koa (Koawin est ): 8.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.245 Octanol/air (Koa) model: 0.000177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.3048 E-12 cm3/molecule-sec Half-Life = 0.554 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315.7 Log Koc: 2.499 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 = 1.857 (BCF = 72.02) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 7.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+004 hours (561.3 days) Half-Life from Model Lake : 1.471E+005 hours (6129 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.278 13.3 1000 Water 15.5 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.735 8.1e+003 0 Persistence Time: 1.3e+003 hr
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