Try beta.chemspider
5-Hydroxy-7-(4-methoxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one
CC1(C=Cc2c(cc3c(c2O)c(=O)c(co3)c4ccc(cc4)OC)O1)C
InChI=1S/C21H18O5/c1-21(2)9-8-14-16(26-21)10-17-18(19(14)22)20(23)15(11-25-17)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3
QJSPPBAASCPSJB-UHFFFAOYSA-N
CSID:10289911, http://www.chemspider.com/Chemical-Structure.10289911.html (accessed 03:33, Apr 27, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.53 (Adapted Stein & Brown method) Melting Pt (deg C): 207.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-011 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.4277 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48223 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 : 7.79E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.602E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -9.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9152 Biowin2 (Non-Linear Model) : 0.9710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0723 (months ) Biowin4 (Primary Survey Model) : 3.4376 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5659 Biowin6 (MITI Non-Linear Model): 0.2394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2117 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): 9.2E-007 Pa (6.9E-009 mm Hg) Log Koa (Koawin est ): 15.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26 Octanol/air (Koa) model: 274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.7366 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.672 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.183 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.776E+004 Log Koc: 4.679 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 = 2.733 (BCF = 540.2) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 7.79E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+008 hours (5.862E+006 days) Half-Life from Model Lake : 1.535E+009 hours (6.395E+007 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.00297 0.632 1000 Water 4.23 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 3.85e+003 hr
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