Try beta.chemspider
- Double-bond stereo
2-Methyl-6-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-benzoquinone
O=C1C(\C)=C/C(=O)\C=C1\C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C
InChI=1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22H,7-15,17H2,1-6H3/b23-16+
KUDHDCJQLSZICW-XQNSMLJCSA-N
CSID:9433128, http://www.chemspider.com/Chemical-Structure.9433128.html (accessed 02:47, 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) = 10.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.11 (Adapted Stein & Brown method) Melting Pt (deg C): 184.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-009 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 4.917e-006 log Kow used: 10.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0039e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.29 (KowWin est) Log Kaw used: -4.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5705 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2688 (weeks-months) Biowin4 (Primary Survey Model) : 3.2253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1189 Biowin6 (MITI Non-Linear Model): 0.0401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8834 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): 5.92E-005 Pa (4.44E-007 mm Hg) Log Koa (Koawin est ): 14.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0507 Octanol/air (Koa) model: 173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.647 Mackay model : 0.802 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7751 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.981 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.275002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.449 Min Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.536E+005 Log Koc: 5.404 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 = 0.500 (BCF = 3.162) log Kow used: 10.29 (estimated) Volatilization from Water: Henry LC: 6.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1733 hours (72.21 days) Half-Life from Model Lake : 1.907E+004 hours (794.8 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00702 0.464 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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