Try beta.chemspider
Methyl 1,3-di(1H-indol-3-yl)-4-methoxy-2,5-dioxo-3-cyclopentene-1-carboxylate
COC1=C(C(=O)C(C1=O)(C2=CNC3=CC=CC=C32)C(=O)OC)C4=CNC5=CC=CC=C54
InChI=1S/C24H18N2O5/c1-30-20-19(15-11-25-17-9-5-3-7-13(15)17)21(27)24(22(20)28,23(29)31-2)16-12-26-18-10-6-4-8-14(16)18/h3-12,25-26H,1-2H3
XMAWYJWBFIGONN-UHFFFAOYSA-N
CSID:9410394, http://www.chemspider.com/Chemical-Structure.9410394.html (accessed 02:44, Apr 27, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.14 (Adapted Stein & Brown method) Melting Pt (deg C): 264.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-014 (Modified Grain method) Subcooled liquid VP: 4.01E-011 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): 0.05622 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.340E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -19.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2068 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1578 (months ) Biowin4 (Primary Survey Model) : 3.2712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2105 Biowin6 (MITI Non-Linear Model): 0.0220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4808 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): 5.35E-009 Pa (4.01E-011 mm Hg) Log Koa (Koawin est ): 23.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 561 Octanol/air (Koa) model: 1.48E+011 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 = 316.8772 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.303 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 3607 Log Koc: 3.557 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.489 (BCF = 308.1) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.62E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.121E+018 hours (8.837E+016 days) Half-Life from Model Lake : 2.314E+019 hours (9.64E+017 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.05e-010 0.619 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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