Try beta.chemspider
2-(Methylsulfinyl)phenol
CS(=O)c1ccccc1O
InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3
VMTHIQRJDDCEQD-UHFFFAOYSA-N
CSID:511208, http://www.chemspider.com/Chemical-Structure.511208.html (accessed 12:08, May 11, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.06 (Adapted Stein & Brown method) Melting Pt (deg C): 86.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00015 (Modified Grain method) Subcooled liquid VP: 0.000581 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): 2.101e+004 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.30 (KowWin est) Log Kaw used: -10.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.8454 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9104 (weeks ) Biowin4 (Primary Survey Model) : 3.6621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3450 Biowin6 (MITI Non-Linear Model): 0.2699 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4555 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): 0.0775 Pa (0.000581 mm Hg) Log Koa (Koawin est ): 11.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E-005 Octanol/air (Koa) model: 0.116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.00309 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3260 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.1 Log Koc: 2.231 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 = 0.301 (BCF = 1.999) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 1.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.104E+008 hours (2.96E+007 days) Half-Life from Model Lake : 7.75E+009 hours (3.229E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.23e-005 3.76 1000 Water 31.6 360 1000 Soil 68.3 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 632 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight