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7-Hydroxy-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-2-one
C1=CC(=CC2=C1C=CC(=O)O2)OC3=CC4=C(C=C(C=C4)O)OC3=O
InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H
WNLKKLCKMRDNHF-UHFFFAOYSA-N
CSID:9100549, http://www.chemspider.com/Chemical-Structure.9100549.html (accessed 07:57, Apr 26, 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): 535.41 (Adapted Stein & Brown method) Melting Pt (deg C): 229.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-012 (Modified Grain method) Subcooled liquid VP: 3.76E-010 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): 2195 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3697.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.656E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -9.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7109 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8151 (weeks ) Biowin4 (Primary Survey Model) : 3.8706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5683 Biowin6 (MITI Non-Linear Model): 0.2743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2758 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.01E-008 Pa (3.76E-010 mm Hg) Log Koa (Koawin est ): 10.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 59.8 Octanol/air (Koa) model: 0.012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.489 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.0301 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.720000 E-17 cm3/molecule-sec Half-Life = 0.308 Days (at 7E11 mol/cm3) Half-Life = 7.394 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 480.6 Log Koc: 2.682 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 = 0.379 (BCF = 2.392) log Kow used: 1.40 (estimated) Volatilization from Water: Henry LC: 1.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.342E+007 hours (3.476E+006 days) Half-Life from Model Lake : 9.1E+008 hours (3.792E+007 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 0.0923 0.883 1000 Water 37.7 360 1000 Soil 62.1 720 1000 Sediment 0.0854 3.24e+003 0 Persistence Time: 411 hr
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