Try beta.chemspider
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3-dihydro-5H-furo[3,2-g]chromen-5-one
Cc1cc(=O)c2c(o1)cc3c(c2OC)CC(O3)C(C)(C)O
InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3
DGFLRNOCLJGHLY-UHFFFAOYSA-N
CSID:4263976, http://www.chemspider.com/Chemical-Structure.4263976.html (accessed 11:08, Jul 6, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.37 (Adapted Stein & Brown method) Melting Pt (deg C): 165.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-009 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 218.4 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.507E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -11.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8826 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0738 (months ) Biowin4 (Primary Survey Model) : 3.4160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5923 Biowin6 (MITI Non-Linear Model): 0.3357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0744 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 13.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 16.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.6892 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.662 Min 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 Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.99 Log Koc: 1.785 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 = 0.548 (BCF = 3.534) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 1.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.422E+009 hours (2.259E+008 days) Half-Life from Model Lake : 5.915E+010 hours (2.464E+009 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 1.07e-005 0.798 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
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