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6,8-Dimethoxy-3a,12c-dihydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one
O=C4c5c(Oc3c1c(OC2O\C=C/C12)cc(OC)c34)cccc5OC
InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3
JKUJKKGMOZDDJV-UHFFFAOYSA-N
CSID:9046743, http://www.chemspider.com/Chemical-Structure.9046743.html (accessed 15:50, May 11, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.64 (Adapted Stein & Brown method) Melting Pt (deg C): 195.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-009 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 0.2474 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.963E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -10.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8283 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1130 (months ) Biowin4 (Primary Survey Model) : 3.5676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6545 Biowin6 (MITI Non-Linear Model): 0.3741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1692 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): 3.17E-005 Pa (2.38E-007 mm Hg) Log Koa (Koawin est ): 14.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0945 Octanol/air (Koa) model: 64.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.773 Mackay model : 0.883 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 279.5338 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.550 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): 0.828 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2113 Log Koc: 3.325 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 = 1.489 (BCF = 30.81) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 7.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+009 hours (5.702E+007 days) Half-Life from Model Lake : 1.493E+010 hours (6.22E+008 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 2.15e-005 0.772 1000 Water 8.58 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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