Try beta.chemspider
6-{[2-(4-Methylphenoxy)ethyl]sulfanyl}-2,3-dihydro-1,4-benzodioxine
Cc1ccc(cc1)OCCSc2ccc3c(c2)OCCO3
InChI=1S/C17H18O3S/c1-13-2-4-14(5-3-13)18-10-11-21-15-6-7-16-17(12-15)20-9-8-19-16/h2-7,12H,8-11H2,1H3
BSFTTYHPLVZPOB-UHFFFAOYSA-N
CSID:3984547, http://www.chemspider.com/Chemical-Structure.3984547.html (accessed 08:02, Jul 9, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.43 (Adapted Stein & Brown method) Melting Pt (deg C): 149.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-007 (Modified Grain method) Subcooled liquid VP: 6.13E-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): 15.3 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.738E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -5.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0954 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3806 (weeks-months) Biowin4 (Primary Survey Model) : 3.4006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2419 Biowin6 (MITI Non-Linear Model): 0.0526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6625 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): 0.000817 Pa (6.13E-006 mm Hg) Log Koa (Koawin est ): 9.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00367 Octanol/air (Koa) model: 0.00034 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.0265 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.3063 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.238 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 520.6 Log Koc: 2.716 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 = 1.906 (BCF = 80.56) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 4.24E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.401E+004 hours (1001 days) Half-Life from Model Lake : 2.621E+005 hours (1.092E+004 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0273 0.65 1000 Water 17.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.977 8.1e+003 0 Persistence Time: 1.08e+003 hr
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