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3-(4-Hydroxyphenyl)-2H-chromen-2-one
c1ccc2c(c1)cc(c(=O)o2)c3ccc(cc3)O
InChI=1S/C15H10O3/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9,16H
ROGXIFKSIOPJFE-UHFFFAOYSA-N
CSID:3271528, http://www.chemspider.com/Chemical-Structure.3271528.html (accessed 23:00, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.13 (Adapted Stein & Brown method) Melting Pt (deg C): 158.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-008 (Modified Grain method) Subcooled liquid VP: 6.56E-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): 426.9 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.093E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -8.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9241 Biowin2 (Non-Linear Model) : 0.9902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8693 (weeks ) Biowin4 (Primary Survey Model) : 3.7727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4833 Biowin6 (MITI Non-Linear Model): 0.3946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2517 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): 8.75E-005 Pa (6.56E-007 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0343 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.553 Mackay model : 0.733 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7785 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.012 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9126 Log Koc: 3.960 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 = 1.453 (BCF = 28.4) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 3.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.789E+007 hours (1.162E+006 days) Half-Life from Model Lake : 3.043E+008 hours (1.268E+007 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.00143 0.859 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.203 3.24e+003 0 Persistence Time: 759 hr
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