Try beta.chemspider
3,3'-Diphenyl-3,3'-bi-1-benzofuran-2,2'(3H,3'H)-dione
O=C3Oc1ccccc1C3(c2ccccc2)C4(c5ccccc5OC4=O)c6ccccc6
InChI=1S/C28H18O4/c29-25-27(19-11-3-1-4-12-19,21-15-7-9-17-23(21)31-25)28(20-13-5-2-6-14-20)22-16-8-10-18-24(22)32-26(28)30/h1-18H
ALSCKTWABKOJLR-UHFFFAOYSA-N
CSID:9352653, http://www.chemspider.com/Chemical-Structure.9352653.html (accessed 04:07, May 3, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.88 (Adapted Stein & Brown method) Melting Pt (deg C): 266.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-014 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 1.327 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00038228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -8.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7850 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1746 (months ) Biowin4 (Primary Survey Model) : 3.4048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4379 Biowin6 (MITI Non-Linear Model): 0.1542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7700 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): 4.01E-009 Pa (3.01E-011 mm Hg) Log Koa (Koawin est ): 12.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 748 Octanol/air (Koa) model: 0.571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9021 E-12 cm3/molecule-sec Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.613 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.263E+006 Log Koc: 6.355 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 = 2.229 (BCF = 169.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 6.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.806E+007 hours (7.527E+005 days) Half-Life from Model Lake : 1.971E+008 hours (8.211E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.195 17.2 1000 Water 11.2 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 2.05 1.3e+004 0 Persistence Time: 2.11e+003 hr
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