Try beta.chemspider
9-(3,4-Dimethoxyphenyl)-3,3,6,6,10-pentamethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2C)CC(CC3=O)(C)C)c4ccc(c(c4)OC)OC)C(=O)C1)C
InChI=1S/C26H33NO4/c1-25(2)11-16-23(18(28)13-25)22(15-8-9-20(30-6)21(10-15)31-7)24-17(27(16)5)12-26(3,4)14-19(24)29/h8-10,22H,11-14H2,1-7H3
XFNXJYJBMRBTFP-UHFFFAOYSA-N
CSID:1123769, http://www.chemspider.com/Chemical-Structure.1123769.html (accessed 15:20, May 21, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.75 (Adapted Stein & Brown method) Melting Pt (deg C): 221.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-011 (Modified Grain method) Subcooled liquid VP: 8.66E-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): 0.1614 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13054 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 : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.345E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3049 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3481 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6830 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2251 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7397 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): 1.15E-006 Pa (8.66E-009 mm Hg) Log Koa (Koawin est ): 17.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6 Octanol/air (Koa) model: 3.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.7608 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.540 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8900 Log Koc: 3.949 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 = 3.025 (BCF = 1060) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.958E+010 hours (4.149E+009 days) Half-Life from Model Lake : 1.086E+012 hours (4.527E+010 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 2.73e-006 0.591 1000 Water 3.16 4.32e+003 1000 Soil 86.2 8.64e+003 1000 Sediment 10.7 3.89e+004 0 Persistence Time: 9.11e+003 hr
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