3,4,6-Trimethoxy-2-benzofuran-1(3H)-one
COc1cc2c(c(c1)OC)C(OC2=O)OC
InChI=1S/C11H12O5/c1-13-6-4-7-9(8(5-6)14-2)11(15-3)16-10(7)12/h4-5,11H,1-3H3
JNVLFUCEKYADLU-UHFFFAOYSA-N
CSID:2096418, http://www.chemspider.com/Chemical-Structure.2096418.html (accessed 18:23, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.55 (Adapted Stein & Brown method) Melting Pt (deg C): 107.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-005 (Modified Grain method) Subcooled liquid VP: 0.000121 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): 2870 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4437.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.943E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -7.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7314 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7190 (weeks-months) Biowin4 (Primary Survey Model) : 3.8977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7887 Biowin6 (MITI Non-Linear Model): 0.8318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7102 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): 0.0161 Pa (0.000121 mm Hg) Log Koa (Koawin est ): 8.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000186 Octanol/air (Koa) model: 0.0002 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00667 Mackay model : 0.0147 Octanol/air (Koa) model: 0.0158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.8997 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.253 (BCF = 1.789) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 5.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.683E+006 hours (7.011E+004 days) Half-Life from Model Lake : 1.836E+007 hours (7.649E+005 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00618 1.9 1000 Water 37.8 900 1000 Soil 62.1 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.07e+003 hr
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