Try beta.chemspider
- Double-bond stereo
Methyl [(5E)-2,4-dioxo-5-(3-thienylmethylene)-1,3-thiazolidin-3-yl]acetate
COC(=O)CN1C(=O)/C(=C\c2ccsc2)/SC1=O
InChI=1S/C11H9NO4S2/c1-16-9(13)5-12-10(14)8(18-11(12)15)4-7-2-3-17-6-7/h2-4,6H,5H2,1H3/b8-4+
DZUNYEFSFJUKAW-XBXARRHUSA-N
CSID:1624669, http://www.chemspider.com/Chemical-Structure.1624669.html (accessed 22:12, May 16, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.84 (Adapted Stein & Brown method) Melting Pt (deg C): 205.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-010 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 430 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.563E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -6.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.9554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7133 (weeks-months) Biowin4 (Primary Survey Model) : 3.6679 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2937 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5945 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): 8.33E-006 Pa (6.25E-008 mm Hg) Log Koa (Koawin est ): 8.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.36 Octanol/air (Koa) model: 6.7E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.966 Octanol/air (Koa) model: 0.00533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6794 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.436 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.93 Log Koc: 1.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.079E-001 L/mol-sec Kb Half-Life at pH 8: 13.197 days Kb Half-Life at pH 7: 131.972 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.700 (BCF = 5.007) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 5.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+005 hours (6936 days) Half-Life from Model Lake : 1.816E+006 hours (7.567E+004 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.15 3.55 1000 Water 31.8 900 1000 Soil 67.9 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 883 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight