8-(4-Ethylphenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a][4,7]phenanthrolin-9(7H)-one
CCc1ccc(cc1)C2C3=C(CC(CC3=O)(C)C)c4c5cccnc5ccc4N2
InChI=1S/C26H26N2O/c1-4-16-7-9-17(10-8-16)25-24-19(14-26(2,3)15-22(24)29)23-18-6-5-13-27-20(18)11-12-21(23)28-25/h5-13,25,28H,4,14-15H2,1-3H3
WBURBRWIKXNCLT-UHFFFAOYSA-N
CSID:2389064, http://www.chemspider.com/Chemical-Structure.2389064.html (accessed 19:00, Apr 19, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.15 (Adapted Stein & Brown method) Melting Pt (deg C): 229.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-011 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.0338 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.904E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -12.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2093 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9095 (months ) Biowin4 (Primary Survey Model) : 2.9433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3490 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5942 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): 4.15E-007 Pa (3.11E-009 mm Hg) Log Koa (Koawin est ): 18.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23 Octanol/air (Koa) model: 4.45E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.6104 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.755E+006 Log Koc: 6.677 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 = 3.867 (BCF = 7360) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 1.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.957E+010 hours (4.149E+009 days) Half-Life from Model Lake : 1.086E+012 hours (4.526E+010 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 1.33e-005 0.252 1000 Water 2.57 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 46 1.3e+004 0 Persistence Time: 5.1e+003 hr
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