Try beta.chemspider
6,7-Dimethoxy-2-benzofuran-1(3H)-one
COc1ccc2c(c1OC)C(=O)OC2
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
ORFFGRQMMWVHIB-UHFFFAOYSA-N
CSID:61717, http://www.chemspider.com/Chemical-Structure.61717.html (accessed 10:56, May 13, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.56 (Adapted Stein & Brown method) Melting Pt (deg C): 94.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.65E-005 (Modified Grain method) MP (exp database): 102.5 deg C Subcooled liquid VP: 0.00038 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): 2.31e+004 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 674.59 mg/L Wat Sol (Exper. database match) = 2500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.45E-008 atm-m3/mole Group Method: 7.05E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.356E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -5.740 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0931 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7940 (weeks ) Biowin4 (Primary Survey Model) : 3.9508 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8302 Biowin6 (MITI Non-Linear Model): 0.8971 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0066 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): 0.0507 Pa (0.00038 mm Hg) Log Koa (Koawin est ): 6.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E-005 Octanol/air (Koa) model: 3.09E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00213 Mackay model : 0.00471 Octanol/air (Koa) model: 2.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5573 E-12 cm3/molecule-sec Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.7 Log Koc: 1.630 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: 0.36 (estimated) Volatilization from Water: Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1159 hours (48.28 days) Half-Life from Model Lake : 1.276E+004 hours (531.6 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 14.6 1000 Water 46 360 1000 Soil 52.3 720 1000 Sediment 0.086 3.24e+003 0 Persistence Time: 358 hr
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