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1-Chloro-4-{[4-(4-methylphenoxy)phenyl]sulfonyl}benzene
Cc1ccc(cc1)Oc2ccc(cc2)S(=O)(=O)c3ccc(cc3)Cl
InChI=1S/C19H15ClO3S/c1-14-2-6-16(7-3-14)23-17-8-12-19(13-9-17)24(21,22)18-10-4-15(20)5-11-18/h2-13H,1H3
RLHMDDWXVJNJSC-UHFFFAOYSA-N
CSID:2725216, http://www.chemspider.com/Chemical-Structure.2725216.html (accessed 14:23, Jun 16, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.35 (Adapted Stein & Brown method) Melting Pt (deg C): 202.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 9.1E-008 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): 0.05474 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0073681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -6.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5809 Biowin2 (Non-Linear Model) : 0.2181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0666 (months ) Biowin4 (Primary Survey Model) : 3.1733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0139 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9051 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): 1.21E-005 Pa (9.1E-008 mm Hg) Log Koa (Koawin est ): 12.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.247 Octanol/air (Koa) model: 0.975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5129 E-12 cm3/molecule-sec Half-Life = 1.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+005 Log Koc: 5.073 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 = 3.808 (BCF = 6433) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 4.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.487E+005 hours (1.036E+004 days) Half-Life from Model Lake : 2.713E+006 hours (1.13E+005 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0754 34.2 1000 Water 2.96 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 47.5 1.3e+004 0 Persistence Time: 4.53e+003 hr
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