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2-(4-Hydroxyphenyl)-1-benzofuran-5-ol
c1cc(ccc1c2cc3cc(ccc3o2)O)O
InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
SNNNDCMXZYWCCI-UHFFFAOYSA-N
CSID:571182, http://www.chemspider.com/Chemical-Structure.571182.html (accessed 21:36, Apr 26, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.15 (Adapted Stein & Brown method) Melting Pt (deg C): 163.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method) Subcooled liquid VP: 3.14E-007 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): 169.5 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 465.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.090E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -10.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.089 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8715 Biowin2 (Non-Linear Model) : 0.8339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8120 (weeks ) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2333 Biowin6 (MITI Non-Linear Model): 0.1123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2341 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): 4.19E-005 Pa (3.14E-007 mm Hg) Log Koa (Koawin est ): 14.089 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0717 Octanol/air (Koa) model: 30.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.721 Mackay model : 0.851 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.6296 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.871E+004 Log Koc: 4.994 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 = 1.874 (BCF = 74.74) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 4.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.02E+009 hours (8.416E+007 days) Half-Life from Model Lake : 2.203E+010 hours (9.181E+008 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 3.22e-005 1.54 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.525 3.24e+003 0 Persistence Time: 782 hr
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