Try beta.chemspider
3-(Benzyloxy)benzenesulfonyl chloride
c1ccc(cc1)COc2cccc(c2)S(=O)(=O)Cl
InChI=1S/C13H11ClO3S/c14-18(15,16)13-8-4-7-12(9-13)17-10-11-5-2-1-3-6-11/h1-9H,10H2
SCIWWDGQCBSSMB-UHFFFAOYSA-N
CSID:13214626, http://www.chemspider.com/Chemical-Structure.13214626.html (accessed 00:20, Jul 6, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.91 (Adapted Stein & Brown method) Melting Pt (deg C): 144.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-007 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 1.411 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.877E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -5.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8729 Biowin2 (Non-Linear Model) : 0.9544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5382 (weeks-months) Biowin4 (Primary Survey Model) : 3.5218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3661 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 10.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 0.00771 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 0.381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.1400 E-12 cm3/molecule-sec Half-Life = 0.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4256 Log Koc: 3.629 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 = 2.942 (BCF = 875.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 4.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.355E+004 hours (981.4 days) Half-Life from Model Lake : 2.571E+005 hours (1.071E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.178 17 1000 Water 10.9 900 1000 Soil 75.2 1.8e+003 1000 Sediment 13.7 8.1e+003 0 Persistence Time: 1.7e+003 hr
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