Try beta.chemspider
5-(4,6-Dimethoxy-1-benzofuran-2-yl)-1,3-benzenediol
COc1cc2c(cc(o2)c3cc(cc(c3)O)O)c(c1)OC
InChI=1S/C16H14O5/c1-19-12-6-15(20-2)13-8-14(21-16(13)7-12)9-3-10(17)5-11(18)4-9/h3-8,17-18H,1-2H3
DCCBMAKQGXCAQH-UHFFFAOYSA-N
CSID:390416, http://www.chemspider.com/Chemical-Structure.390416.html (accessed 00:47, Aug 9, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.46 (Adapted Stein & Brown method) Melting Pt (deg C): 190.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-010 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 57.03 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.711E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -13.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1067 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5630 (weeks-months) Biowin4 (Primary Survey Model) : 3.6683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4295 Biowin6 (MITI Non-Linear Model): 0.2047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6218 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): 1.87E-006 Pa (1.4E-008 mm Hg) Log Koa (Koawin est ): 16.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.9392 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.160 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.106E+004 Log Koc: 4.708 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 = 1.998 (BCF = 99.58) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.475E+011 hours (2.698E+010 days) Half-Life from Model Lake : 7.063E+012 hours (2.943E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 9.23e-007 0.639 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
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