- Double-bond stereo
9-{[(2E)-3-Methyl-4-(4-methyl-5-oxo-2,5-dihydro-2-furanyl)-2-buten-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
CC1=CC(OC1=O)C/C(=C/COc2c3c(ccc(=O)o3)cc4c2occ4)/C
InChI=1S/C21H18O6/c1-12(9-16-10-13(2)21(23)26-16)5-7-25-20-18-15(6-8-24-18)11-14-3-4-17(22)27-19(14)20/h3-6,8,10-11,16H,7,9H2,1-2H3/b12-5+
XVVBVBKVMMNZHB-LFYBBSHMSA-N
CSID:4944206, http://www.chemspider.com/Chemical-Structure.4944206.html (accessed 08:57, Apr 18, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.91 (Adapted Stein & Brown method) Melting Pt (deg C): 231.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 4.523 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.857E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -8.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0534 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6118 (weeks-months) Biowin4 (Primary Survey Model) : 3.8542 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6664 Biowin6 (MITI Non-Linear Model): 0.3559 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7097 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 11.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 0.124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.4278 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.493748 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.437 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.901E+004 Log Koc: 4.279 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 = 2.039 (BCF = 109.3) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 1.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.367E+006 hours (2.653E+005 days) Half-Life from Model Lake : 6.946E+007 hours (2.894E+006 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.0155 0.355 1000 Water 17.8 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.49 8.1e+003 0 Persistence Time: 1.07e+003 hr
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