Try beta.chemspider
1,2-Dichloro-4-{[(phenylsulfonyl)methoxy]methyl}benzene
c1ccc(cc1)S(=O)(=O)COCc2ccc(c(c2)Cl)Cl
InChI=1S/C14H12Cl2O3S/c15-13-7-6-11(8-14(13)16)9-19-10-20(17,18)12-4-2-1-3-5-12/h1-8H,9-10H2
SCICTRMICLSBAD-UHFFFAOYSA-N
CSID:216065, http://www.chemspider.com/Chemical-Structure.216065.html (accessed 10:00, May 12, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.50 (Adapted Stein & Brown method) Melting Pt (deg C): 164.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-008 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 33.01 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.545E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -7.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0058 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0674 (months ) Biowin4 (Primary Survey Model) : 3.0343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1999 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7523 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): 0.000264 Pa (1.98E-006 mm Hg) Log Koa (Koawin est ): 10.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 0.00573 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.291 Mackay model : 0.476 Octanol/air (Koa) model: 0.314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.5491 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.490 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2568 Log Koc: 3.410 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 = 1.451 (BCF = 28.28) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 6.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+006 hours (6.862E+004 days) Half-Life from Model Lake : 1.797E+007 hours (7.486E+005 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.00501 4.98 1000 Water 12.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.188 1.3e+004 0 Persistence Time: 2.51e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight