Try beta.chemspider
Methyl 4-(2,5,7-trioxo-1,2,5,7-tetrahydro-6H-indolo[5,4,3-def]isoquinolin-6-yl)benzoate
O=C(OC)c1ccc(cc1)N4C(=O)c3ccc2C(=O)Nc5c2c3c(C4=O)cc5
InChI=1S/C21H12N2O5/c1-28-21(27)10-2-4-11(5-3-10)23-19(25)13-7-6-12-17-15(22-18(12)24)9-8-14(16(13)17)20(23)26/h2-9H,1H3,(H,22,24)
ARWNMMKTBUHGJG-UHFFFAOYSA-N
CSID:6039731, http://www.chemspider.com/Chemical-Structure.6039731.html (accessed 01:37, May 12, 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) = -0.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 662.30 (Adapted Stein & Brown method) Melting Pt (deg C): 288.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-015 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 431.3 log Kow used: -0.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 649.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.295E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.34 (KowWin est) Log Kaw used: -15.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9546 Biowin2 (Non-Linear Model) : 0.9889 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4623 (weeks-months) Biowin4 (Primary Survey Model) : 3.7449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1328 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3153 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): 2.25E-010 Pa (1.69E-012 mm Hg) Log Koa (Koawin est ): 14.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+004 Octanol/air (Koa) model: 141 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 = 118.8090 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.795000 E-17 cm3/molecule-sec Half-Life = 0.638 Days (at 7E11 mol/cm3) Half-Life = 15.323 Hrs 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 : 5699 Log Koc: 3.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.34 (estimated) Volatilization from Water: Henry LC: 1.95E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.794E+013 hours (2.414E+012 days) Half-Life from Model Lake : 6.32E+014 hours (2.633E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.000301 1.89 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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