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3,3,6,6-Tetramethyl-9-(1-methyl-1H-indol-2-yl)-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)c4cc5ccccc5n4C)C(=O)C1)C
InChI=1S/C26H30N2O2/c1-25(2)11-16-22(20(29)13-25)24(19-10-15-8-6-7-9-18(15)28(19)5)23-17(27-16)12-26(3,4)14-21(23)30/h6-10,24,27H,11-14H2,1-5H3
TXVPPTPQPLJSHB-UHFFFAOYSA-N
CSID:3798166, http://www.chemspider.com/Chemical-Structure.3798166.html (accessed 16:29, Jul 4, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.79 (Adapted Stein & Brown method) Melting Pt (deg C): 236.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-012 (Modified Grain method) Subcooled liquid VP: 1.39E-009 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): 2.355 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -12.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4102 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7900 (months ) Biowin4 (Primary Survey Model) : 2.8904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0309 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8753 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): 1.85E-007 Pa (1.39E-009 mm Hg) Log Koa (Koawin est ): 17.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.2 Octanol/air (Koa) model: 7.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 387.8422 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.856 Min Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.379E+005 Log Koc: 5.140 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 = 3.002 (BCF = 1006) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 5.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.128E+011 hours (8.867E+009 days) Half-Life from Model Lake : 2.321E+012 hours (9.673E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 2.28e-005 0.439 1000 Water 6.84 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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