Try beta.chemspider
8-(Benzyloxy)-3,4-dihydro-1(2H)-naphthalenone
c1ccc(cc1)COc2cccc3c2C(=O)CCC3
InChI=1S/C17H16O2/c18-15-10-4-8-14-9-5-11-16(17(14)15)19-12-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2
FHXGYNYDJHICOK-UHFFFAOYSA-N
CSID:10203741, http://www.chemspider.com/Chemical-Structure.10203741.html (accessed 18:20, Apr 24, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.85 (Adapted Stein & Brown method) Melting Pt (deg C): 129.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-006 (Modified Grain method) Subcooled liquid VP: 2.55E-005 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): 4.107 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-008 atm-m3/mole Group Method: 2.18E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.843E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -5.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9489 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5081 (weeks-months) Biowin4 (Primary Survey Model) : 3.4750 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2683 Biowin6 (MITI Non-Linear Model): 0.1951 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2922 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): 0.0034 Pa (2.55E-005 mm Hg) Log Koa (Koawin est ): 10.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000882 Octanol/air (Koa) model: 0.00486 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0309 Mackay model : 0.0659 Octanol/air (Koa) model: 0.28 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7435 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5019 Log Koc: 3.701 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 = 1.839 (BCF = 69.02) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 2.18E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.266E+004 hours (1778 days) Half-Life from Model Lake : 4.655E+005 hours (1.94E+004 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.0763 3.9 1000 Water 13 900 1000 Soil 79.3 1.8e+003 1000 Sediment 7.6 8.1e+003 0 Persistence Time: 1.46e+003 hr
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