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2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
CCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3
GXDURRGUXLDZKN-UHFFFAOYSA-N
CSID:3398529, http://www.chemspider.com/Chemical-Structure.3398529.html (accessed 13:08, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.05 (Adapted Stein & Brown method) Melting Pt (deg C): 223.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-014 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.02538 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3389e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.388E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -2.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0202 Biowin2 (Non-Linear Model) : 0.7694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9979 (weeks ) Biowin4 (Primary Survey Model) : 3.8256 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9256 Biowin6 (MITI Non-Linear Model): 0.8950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2109 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.37E-009 Pa (1.03E-011 mm Hg) Log Koa (Koawin est ): 8.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+003 Octanol/air (Koa) model: 7.91E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00629 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.8218 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.929 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 32.33 Log Koc: 1.510 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 = 2.655 (BCF = 451.7) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.982 hours Half-Life from Model Lake : 255 hours (10.62 days) Removal In Wastewater Treatment: Total removal: 93.12 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.174 4.58 1000 Water 5.45 360 1000 Soil 37.1 720 1000 Sediment 57.2 3.24e+003 0 Persistence Time: 1.07e+003 hr
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