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3-(1,3-Benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)-1,3-thiazolidin-4-one
COc1ccccc1C2N(C(=O)CS2)Cc3ccc4c(c3)OCO4
InChI=1S/C18H17NO4S/c1-21-14-5-3-2-4-13(14)18-19(17(20)10-24-18)9-12-6-7-15-16(8-12)23-11-22-15/h2-8,18H,9-11H2,1H3
BSBCFRPCMYRPNA-UHFFFAOYSA-N
CSID:2807470, http://www.chemspider.com/Chemical-Structure.2807470.html (accessed 04:21, Jul 2, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.35 (Adapted Stein & Brown method) Melting Pt (deg C): 208.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-010 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 218.3 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 561.81 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 : 6.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -9.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2314 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3106 (weeks-months) Biowin4 (Primary Survey Model) : 3.6154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1463 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9311 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): 6.41E-006 Pa (4.81E-008 mm Hg) Log Koa (Koawin est ): 11.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.468 Octanol/air (Koa) model: 0.0526 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.808 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.2152 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.144 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 267.4 Log Koc: 2.427 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 = 0.646 (BCF = 4.426) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 6.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+008 hours (7.042E+006 days) Half-Life from Model Lake : 1.844E+009 hours (7.682E+007 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.00169 0.565 1000 Water 28.2 900 1000 Soil 71.7 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.25e+003 hr
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