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2-Benzyl-1H-benzo[de]isoquinoline-1,3(2H)-dione
c1ccc(cc1)CN2C(=O)c3cccc4c3c(ccc4)C2=O
InChI=1S/C19H13NO2/c21-18-15-10-4-8-14-9-5-11-16(17(14)15)19(22)20(18)12-13-6-2-1-3-7-13/h1-11H,12H2
OIADVGWFJUXPCK-UHFFFAOYSA-N
CSID:235185, http://www.chemspider.com/Chemical-Structure.235185.html (accessed 01:11, 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) = 3.91 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): 0.5154 log Kow used: 3.91 (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]: 2.985E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -8.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7388 Biowin2 (Non-Linear Model) : 0.6743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5862 (weeks-months) Biowin4 (Primary Survey Model) : 3.4381 (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): -0.0028 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 ): 12.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95 Octanol/air (Koa) model: 0.275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9740 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.014 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 = 2.312 (BCF = 205.1) log Kow used: 3.91 (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: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.122 8.03 1000 Water 13.5 900 1000 Soil 83.9 1.8e+003 1000 Sediment 2.57 8.1e+003 0 Persistence Time: 1.47e+003 hr
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