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9-[4-(Allyloxy)-3-methoxyphenyl]-3,3,6,6-tetramethyl-10-propyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CCCN1C2=C(C(C3=C1CC(CC3=O)(C)C)c4ccc(c(c4)OC)OCC=C)C(=O)CC(C2)(C)C
InChI=1S/C30H39NO4/c1-8-12-31-20-15-29(3,4)17-22(32)27(20)26(28-21(31)16-30(5,6)18-23(28)33)19-10-11-24(35-13-9-2)25(14-19)34-7/h9-11,14,26H,2,8,12-13,15-18H2,1,3-7H3
SSUFBHMWLUTLAH-UHFFFAOYSA-N
CSID:13021882, http://www.chemspider.com/Chemical-Structure.13021882.html (accessed 02:47, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.30 (Adapted Stein & Brown method) Melting Pt (deg C): 243.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-012 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 0.06669 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.403E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4844 Biowin2 (Non-Linear Model) : 0.0451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4833 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3154 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7279 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): 7.83E-008 Pa (5.87E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.3 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.8779 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 1.778E+005 Log Koc: 5.250 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 = 3.972 (BCF = 9377) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 2.4E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.325E+007 hours (2.219E+006 days) Half-Life from Model Lake : 5.809E+008 hours (2.42E+007 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 0.00393 0.836 1000 Water 1.45 4.32e+003 1000 Soil 47.7 8.64e+003 1000 Sediment 50.9 3.89e+004 0 Persistence Time: 9.32e+003 hr
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