1,1'-Sulfonylbis(2,5-dimethoxybenzene)
COc1ccc(c(c1)S(=O)(=O)c2cc(ccc2OC)OC)OC
InChI=1S/C16H18O6S/c1-19-11-5-7-13(21-3)15(9-11)23(17,18)16-10-12(20-2)6-8-14(16)22-4/h5-10H,1-4H3
DZEOVUBZIAGQIS-UHFFFAOYSA-N
CSID:634363, http://www.chemspider.com/Chemical-Structure.634363.html (accessed 07:03, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.47 (Adapted Stein & Brown method) Melting Pt (deg C): 185.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 22.87 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -9.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1141 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2189 (months ) Biowin4 (Primary Survey Model) : 3.6680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5373 Biowin6 (MITI Non-Linear Model): 0.2398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6573 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): 7.57E-005 Pa (5.68E-007 mm Hg) Log Koa (Koawin est ): 12.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0396 Octanol/air (Koa) model: 1.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.76 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2721 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.387 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.501E+004 Log Koc: 4.176 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 = 1.557 (BCF = 36.02) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 3.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.531E+008 hours (1.471E+007 days) Half-Life from Model Lake : 3.852E+009 hours (1.605E+008 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 4.62e-005 22.8 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
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