Try beta.chemspider
7-Hydroxy-3-(4-methoxyphenyl)-2H-chromen-2-one
COc1ccc(cc1)c2cc3ccc(cc3oc2=O)O
InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
VGYCHSOZFBOOKO-UHFFFAOYSA-N
CSID:4537978, http://www.chemspider.com/Chemical-Structure.4537978.html (accessed 07:35, Apr 25, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.78 (Adapted Stein & Brown method) Melting Pt (deg C): 172.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-009 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 247.8 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.496E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -10.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0417 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7448 (weeks-months) Biowin4 (Primary Survey Model) : 3.8065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5814 Biowin6 (MITI Non-Linear Model): 0.4818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4456 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): 2.04E-005 Pa (1.53E-007 mm Hg) Log Koa (Koawin est ): 12.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.147 Octanol/air (Koa) model: 2.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.9164 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 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): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6496 Log Koc: 3.813 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 = 1.516 (BCF = 32.78) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 1.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.995E+008 hours (2.081E+007 days) Half-Life from Model Lake : 5.449E+009 hours (2.27E+008 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.000117 0.805 1000 Water 13.4 900 1000 Soil 86.4 1.8e+003 1000 Sediment 0.234 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight