3,4-Diphenyl-2(5H)-furanone
c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
InChI=1S/C16H12O2/c17-16-15(13-9-5-2-6-10-13)14(11-18-16)12-7-3-1-4-8-12/h1-10H,11H2
CPBAHTZRJQATEJ-UHFFFAOYSA-N
CSID:305029, http://www.chemspider.com/Chemical-Structure.305029.html (accessed 23:13, Apr 19, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.97 (Adapted Stein & Brown method) Melting Pt (deg C): 127.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) Subcooled liquid VP: 1.23E-005 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): 76.08 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.699E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -5.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0654 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8613 (weeks ) Biowin4 (Primary Survey Model) : 3.7456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4549 Biowin6 (MITI Non-Linear Model): 0.3986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3700 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): 0.00164 Pa (1.23E-005 mm Hg) Log Koa (Koawin est ): 8.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00183 Octanol/air (Koa) model: 6.37E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.062 Mackay model : 0.128 Octanol/air (Koa) model: 0.00507 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1227 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.976 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.061E+004 Log Koc: 4.026 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 = 1.615 (BCF = 41.25) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 9.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9327 hours (388.6 days) Half-Life from Model Lake : 1.019E+005 hours (4245 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0171 0.163 1000 Water 25.5 360 1000 Soil 74 720 1000 Sediment 0.434 3.24e+003 0 Persistence Time: 457 hr
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