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2-(1-Naphthylmethyl)-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)cccc2CN3C(=O)c4ccccc4C3=O
InChI=1S/C19H13NO2/c21-18-16-10-3-4-11-17(16)19(22)20(18)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2
SFMJGTUVOSVJJM-UHFFFAOYSA-N
CSID:198445, http://www.chemspider.com/Chemical-Structure.198445.html (accessed 00:37, Jul 7, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.91 (Adapted Stein & Brown method) Melting Pt (deg C): 225.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-011 (Modified Grain method) Subcooled liquid VP: 5.69E-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): 2.578 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.968E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -8.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.530 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6108 Biowin2 (Non-Linear Model) : 0.2552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.4332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1079 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2210 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): 7.59E-007 Pa (5.69E-009 mm Hg) Log Koa (Koawin est ): 12.530 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95 Octanol/air (Koa) model: 0.832 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2513 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6566 Log Koc: 3.817 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 = 2.682 (BCF = 481.3) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.607E+006 hours (2.336E+005 days) Half-Life from Model Lake : 6.117E+007 hours (2.549E+006 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.0804 3.5 1000 Water 13.5 900 1000 Soil 78.6 1.8e+003 1000 Sediment 7.86 8.1e+003 0 Persistence Time: 1.4e+003 hr
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