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2-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxy-1,4-benzoquinone
COC1=CC(=O)C(=CC1=O)C2Cc3ccc(cc3OC2)O
InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3
PDAKXMIQFUHWQC-UHFFFAOYSA-N
CSID:90428, http://www.chemspider.com/Chemical-Structure.90428.html (accessed 12:40, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.24 (Adapted Stein & Brown method) Melting Pt (deg C): 185.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-009 (Modified Grain method) Subcooled liquid VP: 1.32E-007 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): 743.1 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2882.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.404E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -13.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5799 Biowin2 (Non-Linear Model) : 0.1600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4363 (weeks-months) Biowin4 (Primary Survey Model) : 3.4288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3708 Biowin6 (MITI Non-Linear Model): 0.1247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6615 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 16.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 2.6E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.9620 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.04 Log Koc: 1.580 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 = 0.993 (BCF = 9.838) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 3.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.707E+012 hours (1.128E+011 days) Half-Life from Model Lake : 2.953E+013 hours (1.23E+012 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 3.08e-008 0.985 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0988 8.1e+003 0 Persistence Time: 1.52e+003 hr
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