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3-(4-Hydroxyphenyl)-7-phenylfuro[2,3-f][1]benzofuran-2,6-dione
O=C5OC=2/C(C=C1\OC(=O)/C(=C1C=2)c3ccc(O)cc3)=C5/c4ccccc4
InChI=1S/C22H12O5/c23-14-8-6-13(7-9-14)20-16-11-17-15(10-18(16)27-22(20)25)19(21(24)26-17)12-4-2-1-3-5-12/h1-11,23H
LIQFYVMYKFVCIG-UHFFFAOYSA-N
CSID:9101608, http://www.chemspider.com/Chemical-Structure.9101608.html (accessed 09:27, Jul 6, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.66 (Adapted Stein & Brown method) Melting Pt (deg C): 249.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-014 (Modified Grain method) Subcooled liquid VP: 2.32E-011 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): 849 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.667E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -11.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1702 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7705 (weeks ) Biowin4 (Primary Survey Model) : 3.8361 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4901 Biowin6 (MITI Non-Linear Model): 0.2240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4728 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): 3.09E-009 Pa (2.32E-011 mm Hg) Log Koa (Koawin est ): 12.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 970 Octanol/air (Koa) model: 1.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.8240 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.440001 E-17 cm3/molecule-sec Half-Life = 0.059 Days (at 7E11 mol/cm3) Half-Life = 1.415 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.52E+004 Log Koc: 4.979 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 = 0.567 (BCF = 3.687) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 2.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.471E+009 hours (2.28E+008 days) Half-Life from Model Lake : 5.969E+010 hours (2.487E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0649 0.761 1000 Water 33.5 360 1000 Soil 66.3 720 1000 Sediment 0.0865 3.24e+003 0 Persistence Time: 451 hr
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