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N-(4-Chlorophenyl)-2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetamide
Clc1ccc(cc1)NC(=O)CN4C(=O)c3cccc2cccc(c23)C4=O
InChI=1S/C20H13ClN2O3/c21-13-7-9-14(10-8-13)22-17(24)11-23-19(25)15-5-1-3-12-4-2-6-16(18(12)15)20(23)26/h1-10H,11H2,(H,22,24)
CETHUXBLZYDMJI-UHFFFAOYSA-N
CSID:5565236, http://www.chemspider.com/Chemical-Structure.5565236.html (accessed 18:21, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.44 (Adapted Stein & Brown method) Melting Pt (deg C): 284.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-015 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 0.8545 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.1831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1322 (months ) Biowin4 (Primary Survey Model) : 3.3615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1087 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0624 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): 3.87E-010 Pa (2.9E-012 mm Hg) Log Koa (Koawin est ): 16.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E+003 Octanol/air (Koa) model: 2.92E+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 = 29.7969 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.308 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 : 1512 Log Koc: 3.180 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 = 1.699 (BCF = 50) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 2.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.126E+011 hours (1.719E+010 days) Half-Life from Model Lake : 4.501E+012 hours (1.876E+011 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00808 8.62 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.347 1.3e+004 0 Persistence Time: 2.66e+003 hr
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