2-Oxo-2H-chromene-6-sulfonyl chloride
c1cc(=O)oc2c1cc(cc2)S(=O)(=O)Cl
InChI=1S/C9H5ClO4S/c10-15(12,13)7-2-3-8-6(5-7)1-4-9(11)14-8/h1-5H
HQIPMBGUDSOVEA-UHFFFAOYSA-N
CSID:2017518, http://www.chemspider.com/Chemical-Structure.2017518.html (accessed 08:27, Mar 28, 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): 397.74 (Adapted Stein & Brown method) Melting Pt (deg C): 143.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.96E-007 (Modified Grain method) Subcooled liquid VP: 9.44E-006 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): 200.3 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.578E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -6.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8053 Biowin2 (Non-Linear Model) : 0.9738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7987 (weeks ) Biowin4 (Primary Survey Model) : 3.7237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3651 Biowin6 (MITI Non-Linear Model): 0.1580 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5746 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): 0.00126 Pa (9.44E-006 mm Hg) Log Koa (Koawin est ): 8.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00238 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0793 Mackay model : 0.16 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6842 E-12 cm3/molecule-sec Half-Life = 0.915 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.985 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.3 Log Koc: 2.118 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: 1.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.104E+004 hours (3377 days) Half-Life from Model Lake : 8.842E+005 hours (3.684E+004 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 0.172 8.21 1000 Water 20.8 360 1000 Soil 78.9 720 1000 Sediment 0.136 3.24e+003 0 Persistence Time: 653 hr
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