Try beta.chemspider
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
c1cc2c(cc1c3ccc4c(c3)C(=O)OC4=O)C(=O)OC2=O
InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H
WKDNYTOXBCRNPV-UHFFFAOYSA-N
CSID:68023, http://www.chemspider.com/Chemical-Structure.68023.html (accessed 00:03, Apr 25, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.29 (Adapted Stein & Brown method) Melting Pt (deg C): 176.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-008 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 6.092 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1842.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.482E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -7.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6075 Biowin2 (Non-Linear Model) : 0.2370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months) Biowin4 (Primary Survey Model) : 3.4232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1139 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 5.13E-005 Pa (3.85E-007 mm Hg) Log Koa (Koawin est ): 11.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0584 Octanol/air (Koa) model: 0.0851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.679 Mackay model : 0.824 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6031 E-12 cm3/molecule-sec Half-Life = 4.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.307 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6740 Log Koc: 3.829 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 = 2.310 (BCF = 204) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 5.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.75E+006 hours (7.29E+004 days) Half-Life from Model Lake : 1.909E+007 hours (7.953E+005 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.0153 98.6 1000 Water 11.1 900 1000 Soil 86.8 1.8e+003 1000 Sediment 2.12 8.1e+003 0 Persistence Time: 1.87e+003 hr
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