3,5-Diphenyl-3H-spiro[furan-2,2'-indene]-1',3'-dione
c1ccc(cc1)C2C=C(OC23C(=O)c4ccccc4C3=O)c5ccccc5
InChI=1S/C24H16O3/c25-22-18-13-7-8-14-19(18)23(26)24(22)20(16-9-3-1-4-10-16)15-21(27-24)17-11-5-2-6-12-17/h1-15,20H
NURCMRRRJYUVKI-UHFFFAOYSA-N
CSID:3052674, http://www.chemspider.com/Chemical-Structure.3052674.html (accessed 05:41, Apr 18, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.04 (Adapted Stein & Brown method) Melting Pt (deg C): 214.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-010 (Modified Grain method) Subcooled liquid VP: 2.17E-008 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): 2.653 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.635E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -9.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3730 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1238 (months ) Biowin4 (Primary Survey Model) : 3.0730 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0798 Biowin6 (MITI Non-Linear Model): 0.0238 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5937 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): 2.89E-006 Pa (2.17E-008 mm Hg) Log Koa (Koawin est ): 13.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04 Octanol/air (Koa) model: 6.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0205 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7770 Log Koc: 3.890 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 = 1.484 (BCF = 30.48) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 8.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+008 hours (5.612E+006 days) Half-Life from Model Lake : 1.469E+009 hours (6.122E+007 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00182 0.337 1000 Water 9.52 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 2.4 1.3e+004 0 Persistence Time: 2.55e+003 hr
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