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5-Ethoxy-2-hydroxy-3-undecyl-1,4-benzoquinone
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
InChI=1S/C19H30O4/c1-3-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(19(15)22)23-4-2/h14,21H,3-13H2,1-2H3
BKAZNQWWINLHDW-UHFFFAOYSA-N
CSID:8534225, http://www.chemspider.com/Chemical-Structure.8534225.html (accessed 21:32, Apr 28, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.90 (Adapted Stein & Brown method) Melting Pt (deg C): 184.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-011 (Modified Grain method) Subcooled liquid VP: 2.86E-009 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): 0.3984 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089096 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 : 3.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.581E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -5.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5275 Biowin2 (Non-Linear Model) : 0.0500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8913 (weeks ) Biowin4 (Primary Survey Model) : 3.7269 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7015 Biowin6 (MITI Non-Linear Model): 0.6394 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3367 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): 3.81E-007 Pa (2.86E-009 mm Hg) Log Koa (Koawin est ): 10.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87 Octanol/air (Koa) model: 0.0215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.3965 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.708 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.91 Log Koc: 1.253 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 = 2.228 (BCF = 169.1) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 3.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.995E+004 hours (1248 days) Half-Life from Model Lake : 3.269E+005 hours (1.362E+004 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.238 3.88 1000 Water 16.2 360 1000 Soil 60.7 720 1000 Sediment 22.9 3.24e+003 0 Persistence Time: 641 hr
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