Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(2R)-2-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]pentanedioic acid
O=C(O)[C@H](N1C(=O)C(\SC1=S)=C\c3ccc2OCOc2c3)CCC(=O)O
InChI=1S/C16H13NO7S2/c18-13(19)4-2-9(15(21)22)17-14(20)12(26-16(17)25)6-8-1-3-10-11(5-8)24-7-23-10/h1,3,5-6,9H,2,4,7H2,(H,18,19)(H,21,22)/b12-6-/t9-/m1/s1
RMPNFABPBUPUBA-DKBJHAQFSA-N
CSID:5542643, http://www.chemspider.com/Chemical-Structure.5542643.html (accessed 04:33, Jun 1, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.36 (Adapted Stein & Brown method) Melting Pt (deg C): 284.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-015 (Modified Grain method) Subcooled liquid VP: 2.92E-012 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): 9114 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9824e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.238E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -15.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2201 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9830 (weeks ) Biowin4 (Primary Survey Model) : 4.2344 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1204 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4007 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): 3.89E-010 Pa (2.92E-012 mm Hg) Log Koa (Koawin est ): 15.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E+003 Octanol/air (Koa) model: 637 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 = 260.4872 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.564 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 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 : 10 Log Koc: 1.000 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: -0.52 (estimated) Volatilization from Water: Henry LC: 2.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.085E+014 hours (1.702E+013 days) Half-Life from Model Lake : 4.456E+015 hours (1.857E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.2e-005 0.827 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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