2,3-Bis(benzylsulfanyl)-5-(2-methyl-2-propanyl)-1,4-benzoquinone
CC(C)(C)C1=CC(=O)C(=C(C1=O)SCc2ccccc2)SCc3ccccc3
InChI=1S/C24H24O2S2/c1-24(2,3)19-14-20(25)22(27-15-17-10-6-4-7-11-17)23(21(19)26)28-16-18-12-8-5-9-13-18/h4-14H,15-16H2,1-3H3
CESZLEICCACLBO-UHFFFAOYSA-N
CSID:116508, http://www.chemspider.com/Chemical-Structure.116508.html (accessed 20:03, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.87 (Adapted Stein & Brown method) Melting Pt (deg C): 230.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-011 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 0.008135 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -11.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.1389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0832 (months ) Biowin4 (Primary Survey Model) : 3.0702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2221 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1268 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): 3.75E-007 Pa (2.81E-009 mm Hg) Log Koa (Koawin est ): 18.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01 Octanol/air (Koa) model: 4.76E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2826 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.455 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+005 Log Koc: 5.014 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 = 4.279 (BCF = 1.902e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 3.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.181E+010 hours (1.326E+009 days) Half-Life from Model Lake : 3.471E+011 hours (1.446E+010 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 4.22e-005 4.62 1000 Water 1.62 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 53.2 1.3e+004 0 Persistence Time: 5.82e+003 hr
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