Try beta.chemspider
2-[(4-Methoxybenzoyl)oxy]-1H-benzo[de]isoquinoline-1,3(2H)-dione
COc1ccc(cc1)C(=O)ON2C(=O)c3cccc4c3c(ccc4)C2=O
InChI=1S/C20H13NO5/c1-25-14-10-8-13(9-11-14)20(24)26-21-18(22)15-6-2-4-12-5-3-7-16(17(12)15)19(21)23/h2-11H,1H3
DENPEYJRTKXOLH-UHFFFAOYSA-N
CSID:3322523, http://www.chemspider.com/Chemical-Structure.3322523.html (accessed 20:10, May 1, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.73 (Adapted Stein & Brown method) Melting Pt (deg C): 248.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-012 (Modified Grain method) Subcooled liquid VP: 2.97E-010 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): 6.053 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.381E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -10.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7141 Biowin2 (Non-Linear Model) : 0.5805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3735 (weeks-months) Biowin4 (Primary Survey Model) : 3.4237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0433 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0198 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): 3.96E-008 Pa (2.97E-010 mm Hg) Log Koa (Koawin est ): 12.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 75.8 Octanol/air (Koa) model: 0.687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.7320 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.935 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 : 1.897E+004 Log Koc: 4.278 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.457E+003 L/mol-sec Kb Half-Life at pH 8: 2.592 minutes Kb Half-Life at pH 7: 25.921 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.028 (BCF = 10.66) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.179E+008 hours (2.991E+007 days) Half-Life from Model Lake : 7.831E+009 hours (3.263E+008 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0509 5.87 1000 Water 20.4 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.37e+003 hr
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