Try beta.chemspider
2-{4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)vinyl]phenyl}-1,3-cyclopentanedione
O=C1CCC(=O)C1c2ccc(cc2)C(/c3c(cc4c(c3)C(CCC4(C)C)(C)C)C)=C
InChI=1S/C28H32O2/c1-17-15-22-23(28(5,6)14-13-27(22,3)4)16-21(17)18(2)19-7-9-20(10-8-19)26-24(29)11-12-25(26)30/h7-10,15-16,26H,2,11-14H2,1,3-6H3
ZNZKQFAMCBMVQF-UHFFFAOYSA-N
CSID:9661231, http://www.chemspider.com/Chemical-Structure.9661231.html (accessed 22:26, 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) = 8.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.85 (Adapted Stein & Brown method) Melting Pt (deg C): 214.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-010 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.0002258 log Kow used: 8.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.007904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.925E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.35 (KowWin est) Log Kaw used: -6.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2573 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7699 (months ) Biowin4 (Primary Survey Model) : 2.8500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0200 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2513 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): 2.92E-006 Pa (2.19E-008 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.1196 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.405 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.032500 E-17 cm3/molecule-sec Half-Life = 0.104 Days (at 7E11 mol/cm3) Half-Life = 2.493 Hrs 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 : 2.291E+005 Log Koc: 5.360 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 = 2.964 (BCF = 920.3) log Kow used: 8.35 (estimated) Volatilization from Water: Henry LC: 5.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.056E+005 hours (8566 days) Half-Life from Model Lake : 2.243E+006 hours (9.345E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00668 0.686 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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