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9-(4-Isopropoxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC(C)Oc1ccc(cc1OC)C2C3=C(CC(CC3=O)(C)C)NC4=C2C(=O)CC(C4)(C)C
InChI=1S/C27H35NO4/c1-15(2)32-21-9-8-16(10-22(21)31-7)23-24-17(11-26(3,4)13-19(24)29)28-18-12-27(5,6)14-20(30)25(18)23/h8-10,15,23,28H,11-14H2,1-7H3
FOSTUEWWNKDYCU-UHFFFAOYSA-N
CSID:926523, http://www.chemspider.com/Chemical-Structure.926523.html (accessed 22:49, Apr 25, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.12 (Adapted Stein & Brown method) Melting Pt (deg C): 231.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-011 (Modified Grain method) Subcooled liquid VP: 2.46E-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): 1.586 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059261 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 : 9.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.337E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -12.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6573 Biowin2 (Non-Linear Model) : 0.2020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5963 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2508 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6534 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): 3.28E-007 Pa (2.46E-009 mm Hg) Log Koa (Koawin est ): 17.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.15 Octanol/air (Koa) model: 3.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.8350 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.001E+004 Log Koc: 4.301 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 = 2.960 (BCF = 911.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 9.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+011 hours (5.255E+009 days) Half-Life from Model Lake : 1.376E+012 hours (5.733E+010 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 8.17e-006 0.582 1000 Water 3.28 4.32e+003 1000 Soil 87.7 8.64e+003 1000 Sediment 9.04 3.89e+004 0 Persistence Time: 8.93e+003 hr
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