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9-Hydroxy-7-(2-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
COc1ccccc1c2coc3cc4c(c(c3c2=O)O)OCO4
InChI=1S/C17H12O6/c1-20-11-5-3-2-4-9(11)10-7-21-12-6-13-17(23-8-22-13)16(19)14(12)15(10)18/h2-7,19H,8H2,1H3
DWGZUNVIWVMPBQ-UHFFFAOYSA-N
CSID:4590773, http://www.chemspider.com/Chemical-Structure.4590773.html (accessed 09:57, May 13, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.01 (Adapted Stein & Brown method) Melting Pt (deg C): 189.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-009 (Modified Grain method) Subcooled liquid VP: 8.15E-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): 651.1 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 209.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.813E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -14.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6536 Biowin2 (Non-Linear Model) : 0.8057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3013 (weeks-months) Biowin4 (Primary Survey Model) : 3.5951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5524 Biowin6 (MITI Non-Linear Model): 0.2811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0293 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): 1.09E-005 Pa (8.15E-008 mm Hg) Log Koa (Koawin est ): 15.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.276 Octanol/air (Koa) model: 743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.7896 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.386 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 501.2 Log Koc: 2.700 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 = -0.460 (BCF = 0.3466) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 2.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.105E+012 hours (2.127E+011 days) Half-Life from Model Lake : 5.569E+013 hours (2.32E+012 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.55e-008 1.69 1000 Water 34.8 900 1000 Soil 65.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.15e+003 hr
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