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1-[2-Chloro-4-(4-chlorophenoxy)phenyl]-2-[(1-oxido-2-pyridinyl)sulfanyl]ethanone
c1cc[n+](c(c1)SCC(=O)c2ccc(cc2Cl)Oc3ccc(cc3)Cl)[O-]
InChI=1S/C19H13Cl2NO3S/c20-13-4-6-14(7-5-13)25-15-8-9-16(17(21)11-15)18(23)12-26-19-3-1-2-10-22(19)24/h1-11H,12H2
NKHVNZHAHWAZRC-UHFFFAOYSA-N
CSID:4395398, http://www.chemspider.com/Chemical-Structure.4395398.html (accessed 03:10, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.58 (Adapted Stein & Brown method) Melting Pt (deg C): 223.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-012 (Modified Grain method) Subcooled liquid VP: 8.51E-010 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): 0.04865 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22927 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3275 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8053 (months ) Biowin4 (Primary Survey Model) : 2.9843 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0344 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2061 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): 1.13E-007 Pa (8.51E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26.4 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4678 E-12 cm3/molecule-sec Half-Life = 0.933 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.468E+005 Log Koc: 5.392 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 = 2.746 (BCF = 557.4) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 7.09E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.666E+007 hours (6.94E+005 days) Half-Life from Model Lake : 1.817E+008 hours (7.571E+006 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0936 22.4 1000 Water 4.2 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 41.1 1.3e+004 0 Persistence Time: 3.81e+003 hr
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