Try beta.chemspider
(5-Hydroxy-1-benzofuran-3-yl)(4-methoxyphenyl)methanone
COc1ccc(cc1)C(=O)c2coc3c2cc(cc3)O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16(18)14-9-20-15-7-4-11(17)8-13(14)15/h2-9,17H,1H3
VUQAOMULUVFNHK-UHFFFAOYSA-N
CSID:598723, http://www.chemspider.com/Chemical-Structure.598723.html (accessed 08:49, Aug 1, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.15 (Adapted Stein & Brown method) Melting Pt (deg C): 166.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-008 (Modified Grain method) Subcooled liquid VP: 7.4E-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): 109.4 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 522.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.292E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -10.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8744 Biowin2 (Non-Linear Model) : 0.8702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5821 (weeks-months) Biowin4 (Primary Survey Model) : 3.5553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3574 Biowin6 (MITI Non-Linear Model): 0.1688 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1401 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): 9.87E-005 Pa (7.4E-007 mm Hg) Log Koa (Koawin est ): 13.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0304 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.523 Mackay model : 0.709 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.8845 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7634 Log Koc: 3.883 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 = 0.996 (BCF = 9.908) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 1.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.267E+008 hours (3.445E+007 days) Half-Life from Model Lake : 9.018E+009 hours (3.758E+008 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 2.08e-005 2.57 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.53 8.1e+003 0 Persistence Time: 1.82e+003 hr
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