Try beta.chemspider
2-(2-Furyl)-3-isopropoxy-7-methyl-4H-chromen-4-one
Cc1ccc2c(c1)oc(c(c2=O)OC(C)C)c3ccco3
InChI=1S/C17H16O4/c1-10(2)20-17-15(18)12-7-6-11(3)9-14(12)21-16(17)13-5-4-8-19-13/h4-10H,1-3H3
STSIEEMVUXIJQS-UHFFFAOYSA-N
CSID:1312218, http://www.chemspider.com/Chemical-Structure.1312218.html (accessed 07:23, Apr 25, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.18 (Adapted Stein & Brown method) Melting Pt (deg C): 143.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-007 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 12.15 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.466 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 : 4.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.783E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -5.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4582 Biowin2 (Non-Linear Model) : 0.1105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4068 (weeks-months) Biowin4 (Primary Survey Model) : 3.4142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2217 Biowin6 (MITI Non-Linear Model): 0.0650 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9044 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): 0.00192 Pa (1.44E-005 mm Hg) Log Koa (Koawin est ): 9.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00156 Octanol/air (Koa) model: 0.000543 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0534 Mackay model : 0.111 Octanol/air (Koa) model: 0.0416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6061 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.847 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 655.6 Log Koc: 2.817 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 = 1.251 (BCF = 17.82) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+004 hours (892.3 days) Half-Life from Model Lake : 2.338E+005 hours (9741 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0172 0.4 1000 Water 17.6 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.7 8.1e+003 0 Persistence Time: 1.08e+003 hr
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