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5-Hydroxy-2-(phenylsulfanyl)-1,4-naphthoquinone
c1ccc(cc1)SC2=CC(=O)c3c(cccc3O)C2=O
InChI=1S/C16H10O3S/c17-12-8-4-7-11-15(12)13(18)9-14(16(11)19)20-10-5-2-1-3-6-10/h1-9,17H
ZOFIFCFTMYSKTA-UHFFFAOYSA-N
CSID:4978588, http://www.chemspider.com/Chemical-Structure.4978588.html (accessed 13:30, Jul 2, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.55 (Adapted Stein & Brown method) Melting Pt (deg C): 192.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-010 (Modified Grain method) Subcooled liquid VP: 5.1E-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): 35.28 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.308E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8707 Biowin2 (Non-Linear Model) : 0.6903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6087 (weeks-months) Biowin4 (Primary Survey Model) : 3.4406 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2439 Biowin6 (MITI Non-Linear Model): 0.0773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4858 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): 6.8E-006 Pa (5.1E-008 mm Hg) Log Koa (Koawin est ): 13.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.441 Octanol/air (Koa) model: 19.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1616 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1849 Log Koc: 3.267 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 = 1.367 (BCF = 23.27) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.84E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.346E+008 hours (2.228E+007 days) Half-Life from Model Lake : 5.833E+009 hours (2.43E+008 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.000313 6.79 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.86e+003 hr
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