Try beta.chemspider
4-Hydroxybenzenesulfonyl chloride
C1=CC(=CC=C1O)S(=O)(=O)Cl
InChI=1S/C6H5ClO3S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4,8H
XKQZGGLHJYTXJA-UHFFFAOYSA-N
CSID:9598969, http://www.chemspider.com/Chemical-Structure.9598969.html (accessed 00:45, Jul 7, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.95 (Adapted Stein & Brown method) Melting Pt (deg C): 105.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000218 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): 1434 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1603e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.363E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -7.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7717 Biowin2 (Non-Linear Model) : 0.7653 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8299 (weeks ) Biowin4 (Primary Survey Model) : 3.6095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2362 Biowin6 (MITI Non-Linear Model): 0.1124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5351 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): 0.0291 Pa (0.000218 mm Hg) Log Koa (Koawin est ): 9.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000103 Octanol/air (Koa) model: 0.0019 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00371 Mackay model : 0.00819 Octanol/air (Koa) model: 0.132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2652 E-12 cm3/molecule-sec Half-Life = 1.472 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 240.8 Log Koc: 2.382 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 = 1.195 (BCF = 15.67) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 9.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.91E+005 hours (3.712E+004 days) Half-Life from Model Lake : 9.72E+006 hours (4.05E+005 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.0165 35.3 1000 Water 19 360 1000 Soil 80.9 720 1000 Sediment 0.124 3.24e+003 0 Persistence Time: 747 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight