Try beta.chemspider
10-(3-Methoxypropyl)-3,3,6,6-tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CC1(CC2=C(C(C3=C(N2CCCOC)CC(CC3=O)(C)C)c4ccccc4)C(=O)C1)C
InChI=1S/C27H35NO3/c1-26(2)14-19-24(21(29)16-26)23(18-10-7-6-8-11-18)25-20(28(19)12-9-13-31-5)15-27(3,4)17-22(25)30/h6-8,10-11,23H,9,12-17H2,1-5H3
BHWCOCFAOYLRDN-UHFFFAOYSA-N
CSID:1627769, http://www.chemspider.com/Chemical-Structure.1627769.html (accessed 14:28, Jun 16, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.31 (Adapted Stein & Brown method) Melting Pt (deg C): 223.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-011 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 0.02499 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -11.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0827 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6620 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7463 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0504 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9359 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): 8.84E-007 Pa (6.63E-009 mm Hg) Log Koa (Koawin est ): 17.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39 Octanol/air (Koa) model: 4.14E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0844 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.088 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.745E+004 Log Koc: 4.573 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 = 2.927 (BCF = 844.7) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 9.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312E+010 hours (5.468E+008 days) Half-Life from Model Lake : 1.432E+011 hours (5.965E+009 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 2.02e-005 12.2 1000 Water 1.46 4.32e+003 1000 Soil 64.2 8.64e+003 1000 Sediment 34.4 3.89e+004 0 Persistence Time: 1.23e+004 hr
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