9-(2-Methoxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-3,4,4a,6,7,9,9a,10-octahydro-1,8(2H,5H)-acridinedione
CC1(CC2C(C(C3=C(N2c4ccccc4)CC(CC3=O)(C)C)c5ccccc5OC)C(=O)C1)C
InChI=1S/C30H35NO3/c1-29(2)15-21-27(23(32)17-29)26(20-13-9-10-14-25(20)34-5)28-22(16-30(3,4)18-24(28)33)31(21)19-11-7-6-8-12-19/h6-14,21,26-27H,15-18H2,1-5H3
RGUCLKHGCDFNOL-UHFFFAOYSA-N
CSID:17476695, http://www.chemspider.com/Chemical-Structure.17476695.html (accessed 18:57, Apr 18, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.39 (Adapted Stein & Brown method) Melting Pt (deg C): 241.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-012 (Modified Grain method) Subcooled liquid VP: 6.98E-010 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): 0.005663 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032195 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.349E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -10.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2849 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3529 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5617 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0019 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0341 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): 9.31E-008 Pa (6.98E-010 mm Hg) Log Koa (Koawin est ): 17.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.2 Octanol/air (Koa) model: 2.82E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.7925 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1.069E+005 Log Koc: 5.029 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 = 4.144 (BCF = 1.392e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 4.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.025E+009 hours (1.261E+008 days) Half-Life from Model Lake : 3.3E+010 hours (1.375E+009 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.000708 0.955 1000 Water 0.973 4.32e+003 1000 Soil 55.1 8.64e+003 1000 Sediment 43.9 3.89e+004 0 Persistence Time: 1.29e+004 hr
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