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3-(1H-Indol-3-yl)-4-{1-[3-(1-piperazinyl)propyl]-1H-indol-3-yl}-1H-pyrrole-2,5-dione
c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN6CCNCC6
InChI=1S/C27H27N5O2/c33-26-24(20-16-29-22-8-3-1-6-18(20)22)25(27(34)30-26)21-17-32(23-9-4-2-7-19(21)23)13-5-12-31-14-10-28-11-15-31/h1-4,6-9,16-17,28-29H,5,10-15H2,(H,30,33,34)
VKLVUAHQOFDKLR-UHFFFAOYSA-N
CSID:2309, http://www.chemspider.com/Chemical-Structure.2309.html (accessed 10:33, May 1, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 811.52 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-020 (Modified Grain method) Subcooled liquid VP: 1.58E-016 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): 0.08618 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 280.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.133E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -22.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4802 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9665 (months ) Biowin4 (Primary Survey Model) : 2.9487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3794 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4179 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): 2.11E-014 Pa (1.58E-016 mm Hg) Log Koa (Koawin est ): 26.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+008 Octanol/air (Koa) model: 3.1E+013 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 = 403.9570 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.064 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 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 : 1.826E+007 Log Koc: 7.261 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 = 2.100 (BCF = 125.9) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 8.46E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+021 hours (6.141E+019 days) Half-Life from Model Lake : 1.608E+022 hours (6.699E+020 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 7.23e-008 0.402 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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