Try beta.chemspider
9-Methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
COc1c2c(ccc(=O)o2)cc3c1OCC3
InChI=1S/C12H10O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-3,6H,4-5H2,1H3
BUNGCZLFHHXKBX-UHFFFAOYSA-N
CSID:69821, http://www.chemspider.com/Chemical-Structure.69821.html (accessed 13:55, May 9, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.06 (Adapted Stein & Brown method) Melting Pt (deg C): 122.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.22E-006 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 555.6 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.214E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -6.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1363 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6661 (weeks-months) Biowin4 (Primary Survey Model) : 3.8476 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.8357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8001 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): 0.00771 Pa (5.78E-005 mm Hg) Log Koa (Koawin est ): 8.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000389 Octanol/air (Koa) model: 6.56E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0139 Mackay model : 0.0302 Octanol/air (Koa) model: 0.00522 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.6051 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148.4 Log Koc: 2.172 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 = 0.924 (BCF = 8.401) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.33E+004 hours (3054 days) Half-Life from Model Lake : 7.997E+005 hours (3.332E+004 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.0711 3.66 1000 Water 23.8 900 1000 Soil 76 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.17e+003 hr
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