Try beta.chemspider
4',4',6,6-Tetramethyl-3-(1-naphthyl)-3,5,6,7-tetrahydro-2'H,4H,6'H-spiro[1-benzofuran-2,1'-cyclohexane]-2',4,6'-trione
CC1(CC2=C(C(C3(O2)C(=O)CC(CC3=O)(C)C)c4cccc5c4cccc5)C(=O)C1)C
InChI=1S/C27H28O4/c1-25(2)12-19(28)23-20(13-25)31-27(21(29)14-26(3,4)15-22(27)30)24(23)18-11-7-9-16-8-5-6-10-17(16)18/h5-11,24H,12-15H2,1-4H3
PRKGYLKHRIQVFN-UHFFFAOYSA-N
CSID:2131772, http://www.chemspider.com/Chemical-Structure.2131772.html (accessed 17:38, May 10, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.63 (Adapted Stein & Brown method) Melting Pt (deg C): 239.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-012 (Modified Grain method) Subcooled liquid VP: 9.83E-010 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): 0.01946 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.346E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -11.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2747 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4914 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6415 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1589 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1472 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): 1.31E-007 Pa (9.83E-010 mm Hg) Log Koa (Koawin est ): 17.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.9 Octanol/air (Koa) model: 7.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.1903 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.934E+004 Log Koc: 4.595 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 = 3.893 (BCF = 7817) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 7.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.692E+010 hours (7.052E+008 days) Half-Life from Model Lake : 1.846E+011 hours (7.693E+009 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.000103 0.481 1000 Water 1.25 4.32e+003 1000 Soil 60.6 8.64e+003 1000 Sediment 38.1 3.89e+004 0 Persistence Time: 1.27e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight