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2-(2-Hydroxyethyl)-4-phenyl-1H-benzo[f]isoindole-1,3(2H)-dione
c1ccc(cc1)c2c3ccccc3cc4c2C(=O)N(C4=O)CCO
InChI=1S/C20H15NO3/c22-11-10-21-19(23)16-12-14-8-4-5-9-15(14)17(18(16)20(21)24)13-6-2-1-3-7-13/h1-9,12,22H,10-11H2
CTIVSNIKGVQNNG-UHFFFAOYSA-N
CSID:543300, http://www.chemspider.com/Chemical-Structure.543300.html (accessed 04:49, May 16, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.04 (Adapted Stein & Brown method) Melting Pt (deg C): 257.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-016 (Modified Grain method) Subcooled liquid VP: 1.96E-013 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): 10.46 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.263E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -12.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8833 Biowin2 (Non-Linear Model) : 0.8052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6799 (weeks-months) Biowin4 (Primary Survey Model) : 3.5242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1102 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2847 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): 2.61E-011 Pa (1.96E-013 mm Hg) Log Koa (Koawin est ): 15.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+005 Octanol/air (Koa) model: 2.22E+003 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 = 36.5044 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.516 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 : 647.7 Log Koc: 2.811 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 = 1.326 (BCF = 21.18) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 8.17E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+011 hours (5.319E+009 days) Half-Life from Model Lake : 1.393E+012 hours (5.803E+010 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.14 7.03 1000 Water 14.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 1.02 8.1e+003 0 Persistence Time: 1.36e+003 hr
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