Try beta.chemspider
3,3',5,5'-Tetrakis(2-methyl-2-propanyl)-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione
CC(C)(C)C1=CC(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C
InChI=1S/C28H40O2/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16H,1-12H3
GQIGHOCYKUBBOE-UHFFFAOYSA-N
CSID:195835, http://www.chemspider.com/Chemical-Structure.195835.html (accessed 07:42, Jun 17, 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) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.03 (Adapted Stein & Brown method) Melting Pt (deg C): 196.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-009 (Modified Grain method) Subcooled liquid VP: 5.87E-007 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): 4.049e-005 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.228E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -5.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1691 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4027 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6000 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0321 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5336 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): 7.83E-005 Pa (5.87E-007 mm Hg) Log Koa (Koawin est ): 14.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0383 Octanol/air (Koa) model: 39.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.581 Mackay model : 0.754 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.6357 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.335000 E-17 cm3/molecule-sec Half-Life = 0.858 Days (at 7E11 mol/cm3) Half-Life = 20.602 Hrs Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.476E+005 Log Koc: 5.169 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 = 1.847 (BCF = 70.26) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 2.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5333 hours (222.2 days) Half-Life from Model Lake : 5.835E+004 hours (2431 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00726 1.78 1000 Water 0.74 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.09e+004 hr
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