- Charge
[2-(3,4-Dihydroxyphenyl)ethyl](dimethyl)sulfonium
C[S+](C)CCc1ccc(c(c1)O)O
InChI=1S/C10H14O2S/c1-13(2)6-5-8-3-4-9(11)10(12)7-8/h3-4,7H,5-6H2,1-2H3,(H-,11,12)/p+1
QYURSGKFIBDTMW-UHFFFAOYSA-O
CSID:117700, http://www.chemspider.com/Chemical-Structure.117700.html (accessed 09:38, Dec 11, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.36 (Adapted Stein & Brown method) Melting Pt (deg C): 110.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-006 (Modified Grain method) Subcooled liquid VP: 2.92E-005 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): 366.5 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6769.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.027E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -11.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9385 Biowin2 (Non-Linear Model) : 0.9282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7944 (weeks ) Biowin4 (Primary Survey Model) : 3.5696 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2639 Biowin6 (MITI Non-Linear Model): 0.1714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4563 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): 0.00389 Pa (2.92E-005 mm Hg) Log Koa (Koawin est ): 14.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000771 Octanol/air (Koa) model: 79.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0271 Mackay model : 0.0581 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.8608 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.144 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7292 Log Koc: 3.863 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 = 1.694 (BCF = 49.46) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 9.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.507E+009 hours (3.545E+008 days) Half-Life from Model Lake : 9.281E+010 hours (3.867E+009 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 1.76e-006 4.29 1000 Water 16.7 360 1000 Soil 83 720 1000 Sediment 0.343 3.24e+003 0 Persistence Time: 777 hr
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