5-(5-Hydroxy-3-methoxy-1-benzofuran-2-yl)-2-methoxy-1,3-benzenediol
COc1c2cc(ccc2oc1c3cc(c(c(c3)O)OC)O)O
InChI=1S/C16H14O6/c1-20-15-10-7-9(17)3-4-13(10)22-14(15)8-5-11(18)16(21-2)12(19)6-8/h3-7,17-19H,1-2H3
CAEHKJSYOQDIJH-UHFFFAOYSA-N
CSID:116667, http://www.chemspider.com/Chemical-Structure.116667.html (accessed 13:07, Mar 28, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.29 (Adapted Stein & Brown method) Melting Pt (deg C): 206.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 1.37E-009 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): 195.9 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.310E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -17.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2149 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months) Biowin4 (Primary Survey Model) : 3.6849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4379 Biowin6 (MITI Non-Linear Model): 0.1899 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7980 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): 1.83E-007 Pa (1.37E-009 mm Hg) Log Koa (Koawin est ): 19.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.4 Octanol/air (Koa) model: 2.22E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 402.0792 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.153 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.796E+004 Log Koc: 4.944 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 = 1.431 (BCF = 26.99) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.59E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.402E+015 hours (2.668E+014 days) Half-Life from Model Lake : 6.984E+016 hours (2.91E+015 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 1.11e-009 0.638 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.194 8.1e+003 0 Persistence Time: 1.73e+003 hr
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