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- Double-bond stereo
2-[(2E,6E,10E)-15-Hydroxy-3,7,11,15-tetramethyl-14-oxo-2,6,10-hexadecatrien-1-yl]-6-methyl-1,4-benzoquinone
O=C1C(\C)=C/C(=O)\C=C1\C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC(=O)C(C)(C)O
InChI=1S/C27H38O4/c1-19(10-8-12-21(3)14-16-25(29)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)17-22(4)26(23)30/h9,12-13,17-18,31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+
LPKUYLCNVCJPTL-HDHMXJLPSA-N
CSID:9822321, http://www.chemspider.com/Chemical-Structure.9822321.html (accessed 03:29, Jul 4, 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) = 7.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.27 (Adapted Stein & Brown method) Melting Pt (deg C): 230.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-014 (Modified Grain method) Subcooled liquid VP: 1.34E-011 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): 0.002725 log Kow used: 7.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.722E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.49 (KowWin est) Log Kaw used: -8.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3810 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9769 (months ) Biowin4 (Primary Survey Model) : 3.0122 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2432 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3369 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): 1.79E-009 Pa (1.34E-011 mm Hg) Log Koa (Koawin est ): 16.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+003 Octanol/air (Koa) model: 4.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.7688 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.215 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.274994 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.571 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.833E+004 Log Koc: 4.263 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 = 4.141 (BCF = 1.384e+004) log Kow used: 7.49 (estimated) Volatilization from Water: Henry LC: 4.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.78E+007 hours (1.158E+006 days) Half-Life from Model Lake : 3.033E+008 hours (1.264E+007 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00173 0.169 1000 Water 1.45 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.64e+003 hr
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