Try beta.chemspider
Methyl 4-{[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-5-methyl-2-furoate
Cc1c(c(=O)oc2c1ccc(c2)OCc3cc(oc3C)C(=O)OC)C
InChI=1S/C19H18O6/c1-10-11(2)18(20)25-16-8-14(5-6-15(10)16)23-9-13-7-17(19(21)22-4)24-12(13)3/h5-8H,9H2,1-4H3
RXLHKCFKEINHFU-UHFFFAOYSA-N
CSID:656873, http://www.chemspider.com/Chemical-Structure.656873.html (accessed 15:39, May 4, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.57 (Adapted Stein & Brown method) Melting Pt (deg C): 189.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-009 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 46.2 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.124E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -5.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6402 Biowin2 (Non-Linear Model) : 0.9694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6395 (weeks-months) Biowin4 (Primary Survey Model) : 3.7335 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3964 Biowin6 (MITI Non-Linear Model): 0.1066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0113 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): 3.01E-005 Pa (2.26E-007 mm Hg) Log Koa (Koawin est ): 8.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0996 Octanol/air (Koa) model: 6.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 0.00528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.2965 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.805 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 711.6 Log Koc: 2.852 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 = 1.260 (BCF = 18.19) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 3.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.375E+004 hours (1406 days) Half-Life from Model Lake : 3.683E+005 hours (1.535E+004 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.0196 0.398 1000 Water 22.5 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.202 8.1e+003 0 Persistence Time: 963 hr
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