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3-{1-[3-(Dimethylamino)propyl]-2-methyl-1H-indol-3-yl}-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
Cc1c(c2ccccc2[nH]1)C3=C(C(=O)NC3=O)c4c(n(c5c4cccc5)CCCN(C)C)C
InChI=1S/C27H28N4O2/c1-16-22(18-10-5-7-12-20(18)28-16)24-25(27(33)29-26(24)32)23-17(2)31(15-9-14-30(3)4)21-13-8-6-11-19(21)23/h5-8,10-13,28H,9,14-15H2,1-4H3,(H,29,32,33)
OHIVGFJSFMOMNC-UHFFFAOYSA-N
CSID:10137702, http://www.chemspider.com/Chemical-Structure.10137702.html (accessed 03:25, Apr 24, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 770.38 (Adapted Stein & Brown method) Melting Pt (deg C): 338.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-019 (Modified Grain method) Subcooled liquid VP: 2.1E-015 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): 0.003529 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84938 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 : 7.79E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.346E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -18.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4419 Biowin2 (Non-Linear Model) : 0.0132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8211 (months ) Biowin4 (Primary Survey Model) : 2.7871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3856 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8269 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): 2.8E-013 Pa (2.1E-015 mm Hg) Log Koa (Koawin est ): 23.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+007 Octanol/air (Koa) model: 1.77E+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 = 301.0225 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.583 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 : 1.18E+007 Log Koc: 7.072 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 = 3.425 (BCF = 2661) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 7.79E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.578E+017 hours (6.573E+015 days) Half-Life from Model Lake : 1.721E+018 hours (7.171E+016 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 3.26e-005 0.479 1000 Water 4.65 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 30.3 1.3e+004 0 Persistence Time: 4.03e+003 hr
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