Try beta.chemspider
9-[4-(Dimethylamino)phenyl]-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)c4ccc(cc4)N(C)C)C(=O)C1)C
InChI=1S/C25H32N2O2/c1-24(2)11-17-22(19(28)13-24)21(15-7-9-16(10-8-15)27(5)6)23-18(26-17)12-25(3,4)14-20(23)29/h7-10,21,26H,11-14H2,1-6H3
UPWDRMNSCSOBKI-UHFFFAOYSA-N
CSID:959779, http://www.chemspider.com/Chemical-Structure.959779.html (accessed 18:58, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.08 (Adapted Stein & Brown method) Melting Pt (deg C): 218.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-010 (Modified Grain method) Subcooled liquid VP: 1.36E-008 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): 6.343 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5543 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-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.609E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -11.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2097 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5573 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6168 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0320 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9343 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): 1.81E-006 Pa (1.36E-008 mm Hg) Log Koa (Koawin est ): 16.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65 Octanol/air (Koa) model: 5.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 390.2358 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.735 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): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6321 Log Koc: 3.801 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 = 2.670 (BCF = 468) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 2.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.64E+010 hours (1.933E+009 days) Half-Life from Model Lake : 5.062E+011 hours (2.109E+010 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 3.81e-006 0.438 1000 Water 3.7 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 4.2 3.89e+004 0 Persistence Time: 8.44e+003 hr
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