https://www.chemspider.com
7-Hydroxy-5-methyl-2-(2-oxopropyl)-4H-chromen-4-one
Cc1cc(cc2c1c(=O)cc(o2)CC(=O)C)O
InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3
JHELBXAAAYUKCT-UHFFFAOYSA-N
CSID:4476484, http://www.chemspider.com/Chemical-Structure.4476484.html (accessed 22:17, Jan 14, 2025)
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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.61 (Adapted Stein & Brown method) Melting Pt (deg C): 146.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-007 (Modified Grain method) Subcooled liquid VP: 6.01E-006 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): 8886 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7649.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -11.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9530 Biowin2 (Non-Linear Model) : 0.9268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5644 (weeks-months) Biowin4 (Primary Survey Model) : 3.5165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6301 Biowin6 (MITI Non-Linear Model): 0.5803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3787 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): 0.000801 Pa (6.01E-006 mm Hg) Log Koa (Koawin est ): 12.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.4935 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.76 Log Koc: 1.722 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 = -0.546 (BCF = 0.2845) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 9.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.132E+009 hours (3.805E+008 days) Half-Life from Model Lake : 9.963E+010 hours (4.151E+009 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.38e-006 0.902 1000 Water 36.6 900 1000 Soil 63.3 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight