Try beta.chemspider
8-Hydroxy-5,6,10-trimethoxy-2-propyl-4H-benzo[h]chromen-4-one
CCCc1cc(=O)c2c(o1)c3c(cc(cc3OC)O)c(c2OC)OC
InChI=1S/C19H20O6/c1-5-6-11-9-13(21)16-18(25-11)15-12(17(23-3)19(16)24-4)7-10(20)8-14(15)22-2/h7-9,20H,5-6H2,1-4H3
JUNIOWHVNDZWCB-UHFFFAOYSA-N
CSID:4513962, http://www.chemspider.com/Chemical-Structure.4513962.html (accessed 00:02, Apr 30, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.20 (Adapted Stein & Brown method) Melting Pt (deg C): 206.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-011 (Modified Grain method) Subcooled liquid VP: 7.99E-009 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): 17.79 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.789 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 : 4.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.422E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -12.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2339 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.6768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7736 Biowin6 (MITI Non-Linear Model): 0.5992 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7063 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): 1.07E-006 Pa (7.99E-009 mm Hg) Log Koa (Koawin est ): 16.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 6.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.5087 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.134E+004 Log Koc: 4.496 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 = 1.305 (BCF = 20.2) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.322E+011 hours (9.673E+009 days) Half-Life from Model Lake : 2.533E+012 hours (1.055E+011 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 3.39e-006 0.89 1000 Water 8.88 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
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