Methyl 4-(7-acetoxy-4-oxo-4H-chromen-3-yl)-5-methyl-2-furoate
Cc1c(cc(o1)C(=O)OC)c2coc3cc(ccc3c2=O)OC(=O)C
InChI=1S/C18H14O7/c1-9-13(7-16(24-9)18(21)22-3)14-8-23-15-6-11(25-10(2)19)4-5-12(15)17(14)20/h4-8H,1-3H3
QVJIFILJZMYYOF-UHFFFAOYSA-N
CSID:1726935, http://www.chemspider.com/Chemical-Structure.1726935.html (accessed 05:12, Oct 3, 2023)
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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.28 (Adapted Stein & Brown method) Melting Pt (deg C): 162.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 40.74 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.853 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.406E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -9.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1264 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5677 (weeks-months) Biowin4 (Primary Survey Model) : 3.7982 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7756 Biowin6 (MITI Non-Linear Model): 0.6335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0202 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.3516 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 277.2 Log Koc: 2.443 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.240E+000 L/mol-sec Kb Half-Life at pH 8: 1.108 days Kb Half-Life at pH 7: 11.080 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.469 (BCF = 2.946) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.517E+008 hours (1.465E+007 days) Half-Life from Model Lake : 3.837E+009 hours (1.599E+008 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 4.48e-005 1.61 1000 Water 15.1 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight