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1,4-Di(2,3-dihydro-1H-indol-1-yl)-1,4-butanedione
c1ccc2c(c1)CCN2C(=O)CCC(=O)N3CCc4c3cccc4
InChI=1S/C20H20N2O2/c23-19(21-13-11-15-5-1-3-7-17(15)21)9-10-20(24)22-14-12-16-6-2-4-8-18(16)22/h1-8H,9-14H2
NWLZWCDHNDVKHE-UHFFFAOYSA-N
CSID:647843, http://www.chemspider.com/Chemical-Structure.647843.html (accessed 13:15, Apr 26, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.47 (Adapted Stein & Brown method) Melting Pt (deg C): 204.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.95E-010 (Modified Grain method) Subcooled liquid VP: 7.17E-008 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): 86.13 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.381E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1247 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2330 (months ) Biowin4 (Primary Survey Model) : 3.6593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1049 Biowin6 (MITI Non-Linear Model): 0.0518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4947 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): 9.56E-006 Pa (7.17E-008 mm Hg) Log Koa (Koawin est ): 10.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.314 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.2179 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.646E+004 Log Koc: 4.216 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 = 1.134 (BCF = 13.61) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.704E+006 hours (4.043E+005 days) Half-Life from Model Lake : 1.059E+008 hours (4.411E+006 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.0107 5.94 1000 Water 16.6 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.18e+003 hr
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