2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
JGPMMRGNQUBGND-UHFFFAOYSA-N
CSID:3558, http://www.chemspider.com/Chemical-Structure.3558.html (accessed 04:14, Apr 19, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.43 (Adapted Stein & Brown method) Melting Pt (deg C): 192.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-011 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 11.48 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.618E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0641 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5489 (weeks-months) Biowin4 (Primary Survey Model) : 3.4250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6002 Biowin6 (MITI Non-Linear Model): 0.3929 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3083 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): 3.2E-007 Pa (2.4E-009 mm Hg) Log Koa (Koawin est ): 14.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38 Octanol/air (Koa) model: 75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.6570 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.348 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 11.768749 E-17 cm3/molecule-sec Half-Life = 0.097 Days (at 7E11 mol/cm3) Half-Life = 2.337 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.286 (BCF = 193.2) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 6.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.774E+009 hours (7.394E+007 days) Half-Life from Model Lake : 1.936E+010 hours (8.066E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.00203 1.56 1000 Water 11.3 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.01 8.1e+003 0 Persistence Time: 1.84e+003 hr
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