2,2'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-methylphenol)
O=S2(=O)OC(c1ccccc12)(c3ccc(cc3O)C)c4ccc(cc4O)C
InChI=1S/C21H18O5S/c1-13-7-9-15(18(22)11-13)21(16-10-8-14(2)12-19(16)23)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3
IDZSDOZKMHWZGH-UHFFFAOYSA-N
CSID:9660677, http://www.chemspider.com/Chemical-Structure.9660677.html (accessed 02:20, Sep 22, 2023)
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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.00 (Adapted Stein & Brown method) Melting Pt (deg C): 236.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-014 (Modified Grain method) Subcooled liquid VP: 1.8E-011 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): 3.171 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -14.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7225 Biowin2 (Non-Linear Model) : 0.2362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1050 (months ) Biowin4 (Primary Survey Model) : 3.0849 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0644 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0345 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): 2.4E-009 Pa (1.8E-011 mm Hg) Log Koa (Koawin est ): 19.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+003 Octanol/air (Koa) model: 4.72E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5520 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.197E+006 Log Koc: 6.505 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 = 2.162 (BCF = 145.2) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 2.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.508E+013 hours (1.878E+012 days) Half-Life from Model Lake : 4.918E+014 hours (2.049E+013 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 8.94e-006 1.28 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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