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9-(3-Ethoxy-4-methoxyphenyl)-10-(2-methoxyethyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CCOc1cc(ccc1OC)C2C3=C(CC(CC3=O)(C)C)N(C4=C2C(=O)CC(C4)(C)C)CCOC
InChI=1S/C29H39NO5/c1-8-35-24-13-18(9-10-23(24)34-7)25-26-19(14-28(2,3)16-21(26)31)30(11-12-33-6)20-15-29(4,5)17-22(32)27(20)25/h9-10,13,25H,8,11-12,14-17H2,1-7H3
URPKMVJYHUGVNU-UHFFFAOYSA-N
CSID:1376972, http://www.chemspider.com/Chemical-Structure.1376972.html (accessed 23:40, May 5, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.62 (Adapted Stein & Brown method) Melting Pt (deg C): 243.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-012 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 0.04527 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068407 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 : 2.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.248E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -13.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0701 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2111 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5895 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2020 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9190 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): 7.24E-008 Pa (5.43E-010 mm Hg) Log Koa (Koawin est ): 19.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.4 Octanol/air (Koa) model: 2.7E+006 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 = 280.0789 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.496 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5871 Log Koc: 3.769 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 = 3.192 (BCF = 1556) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.14E+012 hours (2.142E+011 days) Half-Life from Model Lake : 5.607E+013 hours (2.336E+012 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 9.47e-007 0.539 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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