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1,1-Dibenzyl-7-methoxy-2(1H)-naphthalenone
COc1ccc2c(c1)C(C(=O)C=C2)(Cc3ccccc3)Cc4ccccc4
InChI=1S/C25H22O2/c1-27-22-14-12-21-13-15-24(26)25(23(21)16-22,17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-16H,17-18H2,1H3
JBSHLSLZGCAHQT-UHFFFAOYSA-N
CSID:2724620, http://www.chemspider.com/Chemical-Structure.2724620.html (accessed 21:14, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.24 (Adapted Stein & Brown method) Melting Pt (deg C): 199.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-009 (Modified Grain method) Subcooled liquid VP: 9.15E-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): 0.02204 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00021839 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 : 2.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.814E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -7.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8991 Biowin2 (Non-Linear Model) : 0.9427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0175 (months ) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0465 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9864 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): 1.22E-005 Pa (9.15E-008 mm Hg) Log Koa (Koawin est ): 14.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.246 Octanol/air (Koa) model: 46.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1059 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.705E+005 Log Koc: 5.756 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 = 4.189 (BCF = 1.544e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 2.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.788E+006 hours (1.578E+005 days) Half-Life from Model Lake : 4.132E+007 hours (1.722E+006 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.00644 1.93 1000 Water 1.89 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 5.14e+003 hr
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