3,3,6,6,10-Pentamethyl-9-[2-(2-propyn-1-yloxy)phenyl]-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2C)CC(CC3=O)(C)C)c4ccccc4OCC#C)C(=O)C1)C
InChI=1S/C27H31NO3/c1-7-12-31-22-11-9-8-10-17(22)23-24-18(13-26(2,3)15-20(24)29)28(6)19-14-27(4,5)16-21(30)25(19)23/h1,8-11,23H,12-16H2,2-6H3
DAHMDLOTPPKUEZ-UHFFFAOYSA-N
CSID:1715059, http://www.chemspider.com/Chemical-Structure.1715059.html (accessed 05:08, Apr 20, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.38 (Adapted Stein & Brown method) Melting Pt (deg C): 223.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-011 (Modified Grain method) Subcooled liquid VP: 7E-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): 0.04936 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.832E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1759 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4195 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6146 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1045 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8280 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): 9.33E-007 Pa (7E-009 mm Hg) Log Koa (Koawin est ): 17.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21 Octanol/air (Koa) model: 4.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.5458 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.046749 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.253E+004 Log Koc: 4.629 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 = 3.523 (BCF = 3334) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 4.46E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.682E+010 hours (1.118E+009 days) Half-Life from Model Lake : 2.926E+011 hours (1.219E+010 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 1.03e-005 0.601 1000 Water 2.01 4.32e+003 1000 Soil 71.4 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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