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2-Oxotetrahydro-3-furanyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
Cc1cc(=O)oc2c1ccc(c2)OCC(=O)OC3CCOC3=O
InChI=1S/C16H14O7/c1-9-6-14(17)23-13-7-10(2-3-11(9)13)21-8-15(18)22-12-4-5-20-16(12)19/h2-3,6-7,12H,4-5,8H2,1H3
FRKNOUKFNOITPC-UHFFFAOYSA-N
CSID:2854063, http://www.chemspider.com/Chemical-Structure.2854063.html (accessed 07:27, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.19 (Adapted Stein & Brown method) Melting Pt (deg C): 186.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-009 (Modified Grain method) Subcooled liquid VP: 6.49E-008 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): 5.472e+004 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6145.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -6.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7712 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9078 (weeks ) Biowin4 (Primary Survey Model) : 4.0657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9244 Biowin6 (MITI Non-Linear Model): 0.8138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5461 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.65E-006 Pa (6.49E-008 mm Hg) Log Koa (Koawin est ): 5.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.347 Octanol/air (Koa) model: 1.3E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.4569 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 243.4 Log Koc: 2.386 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 = 0.500 (BCF = 3.162) log Kow used: -0.89 (estimated) Volatilization from Water: Henry LC: 5.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.759E+005 hours (7327 days) Half-Life from Model Lake : 1.919E+006 hours (7.994E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.097 0.775 1000 Water 46.6 360 1000 Soil 53.2 720 1000 Sediment 0.0854 3.24e+003 0 Persistence Time: 363 hr
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