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3-Docosyl-2-hydroxy-5-methoxy-1,4-benzoquinone
CCCCCCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
InChI=1S/C29H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)26(30)24-27(33-2)29(25)32/h24,31H,3-23H2,1-2H3
VQOOTGXXVONQEH-UHFFFAOYSA-N
CSID:4477042, http://www.chemspider.com/Chemical-Structure.4477042.html (accessed 00:10, May 22, 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) = 10.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.94 (Adapted Stein & Brown method) Melting Pt (deg C): 248.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-015 (Modified Grain method) Subcooled liquid VP: 7.79E-013 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): 3.484e-006 log Kow used: 10.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6272e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.068E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.01 (KowWin est) Log Kaw used: -4.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4607 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5813 (weeks-months) Biowin4 (Primary Survey Model) : 3.5245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7784 Biowin6 (MITI Non-Linear Model): 0.6938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0768 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): 1.04E-010 Pa (7.79E-013 mm Hg) Log Koa (Koawin est ): 14.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E+004 Octanol/air (Koa) model: 103 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 = 57.5963 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.228 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.012500 E-17 cm3/molecule-sec Half-Life = 0.569 Days (at 7E11 mol/cm3) Half-Life = 13.667 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 : 8159 Log Koc: 3.912 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 = 0.683 (BCF = 4.818) log Kow used: 10.01 (estimated) Volatilization from Water: Henry LC: 5.97E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2112 hours (87.99 days) Half-Life from Model Lake : 2.322E+004 hours (967.4 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 0.0421 3.36 1000 Water 1.85 900 1000 Soil 29.8 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 3.22e+003 hr
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