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2-(1,3-Benzodioxol-5-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
c1cc2cccc3c2c(c1)C(=O)N(C3=O)c4ccc5c(c4)OCO5
InChI=1S/C19H11NO4/c21-18-13-5-1-3-11-4-2-6-14(17(11)13)19(22)20(18)12-7-8-15-16(9-12)24-10-23-15/h1-9H,10H2
DILVMWFPKJRUHS-UHFFFAOYSA-N
CSID:610259, http://www.chemspider.com/Chemical-Structure.610259.html (accessed 19:10, May 10, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.71 (Adapted Stein & Brown method) Melting Pt (deg C): 241.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method) Subcooled liquid VP: 7.27E-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): 3.29 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.200E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -9.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8603 Biowin2 (Non-Linear Model) : 0.9526 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3817 (weeks-months) Biowin4 (Primary Survey Model) : 3.5442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2523 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2132 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): 9.69E-008 Pa (7.27E-010 mm Hg) Log Koa (Koawin est ): 12.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.9 Octanol/air (Koa) model: 0.578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.9387 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 251.8 Log Koc: 2.401 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 = 1.428 (BCF = 26.8) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 5.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.747E+008 hours (7.279E+006 days) Half-Life from Model Lake : 1.906E+009 hours (7.941E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.0435 1.99 1000 Water 17.2 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.29e+003 hr
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