Try beta.chemspider
5-Chloro-6-{[(4-chlorophenyl)sulfanyl]methyl}-1,3-benzodioxole
c1cc(ccc1SCc2cc3c(cc2Cl)OCO3)Cl
InChI=1S/C14H10Cl2O2S/c15-10-1-3-11(4-2-10)19-7-9-5-13-14(6-12(9)16)18-8-17-13/h1-6H,7-8H2
NJOQKUIILGFPTE-UHFFFAOYSA-N
CSID:3505025, http://www.chemspider.com/Chemical-Structure.3505025.html (accessed 14:34, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.57 (Adapted Stein & Brown method) Melting Pt (deg C): 135.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-006 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 2.492 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.522E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -6.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0177 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0248 (months ) Biowin4 (Primary Survey Model) : 3.1311 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0002 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7476 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): 0.00263 Pa (1.97E-005 mm Hg) Log Koa (Koawin est ): 10.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0396 Mackay model : 0.0837 Octanol/air (Koa) model: 0.561 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1433 E-12 cm3/molecule-sec Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3442 Log Koc: 3.537 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 = 2.554 (BCF = 358.2) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 6.37E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.629E+005 hours (6789 days) Half-Life from Model Lake : 1.778E+006 hours (7.406E+004 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.0281 19.5 1000 Water 8.48 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.43 1.3e+004 0 Persistence Time: 2.85e+003 hr
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