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11-Phenyl-8H-naphtho[1,2-f]isoindole-8,10(9H)-dione
c1ccc(cc1)c2c3c(ccc4c3cccc4)cc5c2C(=O)NC5=O
InChI=1S/C22H13NO2/c24-21-17-12-15-11-10-13-6-4-5-9-16(13)18(15)19(20(17)22(25)23-21)14-7-2-1-3-8-14/h1-12H,(H,23,24,25)
NGAUCLFEJZBEEK-UHFFFAOYSA-N
CSID:776229, http://www.chemspider.com/Chemical-Structure.776229.html (accessed 11:42, Jul 6, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.51 (Adapted Stein & Brown method) Melting Pt (deg C): 289.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-015 (Modified Grain method) Subcooled liquid VP: 1.48E-012 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): 0.01653 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0090229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.401E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -9.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7217 Biowin2 (Non-Linear Model) : 0.5538 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5066 (weeks-months) Biowin4 (Primary Survey Model) : 3.3861 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1512 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0909 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): 1.97E-010 Pa (1.48E-012 mm Hg) Log Koa (Koawin est ): 14.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+004 Octanol/air (Koa) model: 207 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 = 14.4521 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.881 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 : 5.372E+004 Log Koc: 4.730 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 = 3.469 (BCF = 2942) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 7.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+008 hours (5.865E+006 days) Half-Life from Model Lake : 1.535E+009 hours (6.398E+007 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.199 17.8 1000 Water 7.02 900 1000 Soil 55.1 1.8e+003 1000 Sediment 37.7 8.1e+003 0 Persistence Time: 2.11e+003 hr
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