Try beta.chemspider
9-[4-(Allyloxy)phenyl]-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(cc4)OCC=C)C(=O)C1)C
InChI=1S/C27H33NO3/c1-7-12-31-18-10-8-17(9-11-18)23-24-19(13-26(2,3)15-21(24)29)28(6)20-14-27(4,5)16-22(30)25(20)23/h7-11,23H,1,12-16H2,2-6H3
DYZWXCXMSIOUPI-UHFFFAOYSA-N
CSID:2401482, http://www.chemspider.com/Chemical-Structure.2401482.html (accessed 06:12, Jun 13, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.44 (Adapted Stein & Brown method) Melting Pt (deg C): 221.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-011 (Modified Grain method) Subcooled liquid VP: 9.35E-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): 0.01375 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.995E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -10.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1749 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4150 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6117 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1171 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0486 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): 1.25E-006 Pa (9.35E-009 mm Hg) Log Koa (Koawin est ): 17.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 2.94E+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 = 249.8458 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 22.243750 E-17 cm3/molecule-sec Half-Life = 0.052 Days (at 7E11 mol/cm3) Half-Life = 1.236 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 : 4.166E+004 Log Koc: 4.620 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 = 4.012 (BCF = 1.028e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 2.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.458E+009 hours (1.858E+008 days) Half-Life from Model Lake : 4.864E+010 hours (2.026E+009 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 3.78e-005 0.561 1000 Water 1.08 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 40.1 3.89e+004 0 Persistence Time: 1.33e+004 hr
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