2,5-Bis(2,4,4-trimethyl-2-pentanyl)-1,4-benzoquinone
CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C
InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3
RLNQIORMPFHCHW-UHFFFAOYSA-N
CSID:203655, http://www.chemspider.com/Chemical-Structure.203655.html (accessed 11:25, Mar 29, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.29 (Adapted Stein & Brown method) Melting Pt (deg C): 146.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-006 (Modified Grain method) Subcooled liquid VP: 4.09E-005 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): 0.001817 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0086531 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.827E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -5.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1328 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5709 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7098 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3441 Biowin6 (MITI Non-Linear Model): 0.0629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1754 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): 0.00545 Pa (4.09E-005 mm Hg) Log Koa (Koawin est ): 12.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00055 Octanol/air (Koa) model: 2.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0195 Mackay model : 0.0422 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7894 E-12 cm3/molecule-sec Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.977 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4812 Log Koc: 3.682 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 = 3.752 (BCF = 5645) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 1.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6759 hours (281.6 days) Half-Life from Model Lake : 7.389E+004 hours (3079 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0279 8.83 1000 Water 0.733 4.32e+003 1000 Soil 42.1 8.64e+003 1000 Sediment 57.2 3.89e+004 0 Persistence Time: 1.13e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight