2,6-Diisopropyl-1,4-benzoquinone
CC(C)C1=CC(=O)C=C(C1=O)C(C)C
InChI=1S/C12H16O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8H,1-4H3
DDXYWFGBQZICBD-UHFFFAOYSA-N
CSID:557737, http://www.chemspider.com/Chemical-Structure.557737.html (accessed 05:14, Apr 18, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.59 (Adapted Stein & Brown method) Melting Pt (deg C): 77.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00133 (Modified Grain method) Subcooled liquid VP: 0.00425 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): 96.06 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.30E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.503E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -6.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6697 Biowin2 (Non-Linear Model) : 0.3481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7293 (weeks-months) Biowin4 (Primary Survey Model) : 3.5259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2883 Biowin6 (MITI Non-Linear Model): 0.1943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7447 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): 0.567 Pa (0.00425 mm Hg) Log Koa (Koawin est ): 9.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.29E-006 Octanol/air (Koa) model: 0.000933 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000191 Mackay model : 0.000423 Octanol/air (Koa) model: 0.0695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8396 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.967 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.26 Log Koc: 1.547 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 = 1.732 (BCF = 53.99) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 9.3E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.729E+004 hours (3637 days) Half-Life from Model Lake : 9.524E+005 hours (3.968E+004 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0536 5.45 1000 Water 13.8 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.453 8.1e+003 0 Persistence Time: 1.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight