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1-(5-Hydroxy-2,2-dimethyl-2H-chromen-6-yl)ethanone
CC(=O)c1ccc2c(c1O)C=CC(O2)(C)C
InChI=1S/C13H14O3/c1-8(14)9-4-5-11-10(12(9)15)6-7-13(2,3)16-11/h4-7,15H,1-3H3
GHZRKUIAWAOWRH-UHFFFAOYSA-N
CSID:722734, http://www.chemspider.com/Chemical-Structure.722734.html (accessed 07:07, Jul 9, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.18 (Adapted Stein & Brown method) Melting Pt (deg C): 123.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-006 (Modified Grain method) Subcooled liquid VP: 7.07E-005 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): 105.5 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2199.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -5.835 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7143 Biowin2 (Non-Linear Model) : 0.7089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4805 (weeks-months) Biowin4 (Primary Survey Model) : 3.4740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5377 Biowin6 (MITI Non-Linear Model): 0.4071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2079 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): 0.00943 Pa (7.07E-005 mm Hg) Log Koa (Koawin est ): 9.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000318 Octanol/air (Koa) model: 0.000716 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0114 Mackay model : 0.0248 Octanol/air (Koa) model: 0.0542 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 257.5940 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.896 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 468.1 Log Koc: 2.670 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 = 1.258 (BCF = 18.1) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.416E+004 hours (1007 days) Half-Life from Model Lake : 2.637E+005 hours (1.099E+004 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0357 0.926 1000 Water 17 900 1000 Soil 81.3 1.8e+003 1000 Sediment 1.68 8.1e+003 0 Persistence Time: 1.13e+003 hr
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