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5-Hydroxy-2,6-bis(2-methyl-2-propanyl)-1,4-naphthoquinone
CC(C)(C)c1ccc2c(c1O)C(=O)C=C(C2=O)C(C)(C)C
InChI=1S/C18H22O3/c1-17(2,3)11-8-7-10-14(16(11)21)13(19)9-12(15(10)20)18(4,5)6/h7-9,21H,1-6H3
CRKJMNCTEBBOHJ-UHFFFAOYSA-N
CSID:655684, http://www.chemspider.com/Chemical-Structure.655684.html (accessed 05:06, Apr 27, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.77 (Adapted Stein & Brown method) Melting Pt (deg C): 170.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-008 (Modified Grain method) Subcooled liquid VP: 9.68E-007 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): 0.653 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.754E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -7.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3728 Biowin2 (Non-Linear Model) : 0.0110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1535 (months ) Biowin4 (Primary Survey Model) : 3.1229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3202 Biowin6 (MITI Non-Linear Model): 0.0829 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2773 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): 0.000129 Pa (9.68E-007 mm Hg) Log Koa (Koawin est ): 12.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 1.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1514 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.727 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1408 Log Koc: 3.149 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 = 2.458 (BCF = 287.1) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.061E+005 hours (1.692E+004 days) Half-Life from Model Lake : 4.43E+006 hours (1.846E+005 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.0123 8.92 1000 Water 3.11 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.62e+003 hr
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