Try beta.chemspider
- Double-bond stereo
4-[(5E)-5-(3,4-Dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoic acid
COc1ccc(cc1OC)/C=C/2\C(=O)N(C(=S)S2)CCCC(=O)O
InChI=1S/C16H17NO5S2/c1-21-11-6-5-10(8-12(11)22-2)9-13-15(20)17(16(23)24-13)7-3-4-14(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b13-9+
IJWKSBPTJQMUHJ-UKTHLTGXSA-N
CSID:1174937, http://www.chemspider.com/Chemical-Structure.1174937.html (accessed 11:05, May 18, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.23 (Adapted Stein & Brown method) Melting Pt (deg C): 251.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-013 (Modified Grain method) Subcooled liquid VP: 2.02E-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): 290 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3334.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -14.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1193 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5813 (weeks-months) Biowin4 (Primary Survey Model) : 4.0629 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4972 Biowin6 (MITI Non-Linear Model): 0.1545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3700 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): 2.69E-008 Pa (2.02E-010 mm Hg) Log Koa (Koawin est ): 15.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 111 Octanol/air (Koa) model: 776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.7670 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.740 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.82 Log Koc: 1.642 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 = 0.500 (BCF = 3.162) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 2.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.396E+012 hours (2.248E+011 days) Half-Life from Model Lake : 5.886E+013 hours (2.453E+012 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.83e-005 2.75 1000 Water 34.2 900 1000 Soil 65.7 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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