3-Propyl-2-thioxo-1,3-thiazolidin-4-one
S=C1SCC(=O)N1CCC CopyCopied
InChI=1S/C6H9NOS2/c1-2-3-7-5(8)4-10-6(7)9/h2-4H2,1H3 CopyCopied
KKDLWQFJOGDMBI-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
254-305-0 [EINECS]
3-propyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
4-thiazolidinone, 3-propyl-2-thioxo-
39123-31-4 [RN]
3-propylrhodanine
51306-44-6 [RN]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.18 (Adapted Stein & Brown method) Melting Pt (deg C): 125.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-006 (Modified Grain method) Subcooled liquid VP: 9.41E-005 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): 4.001e+004 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4502e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.424E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -5.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8743 Biowin2 (Non-Linear Model) : 0.9613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7576 (weeks ) Biowin4 (Primary Survey Model) : 3.8003 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4363 Biowin6 (MITI Non-Linear Model): 0.3698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1206 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): 0.0125 Pa (9.41E-005 mm Hg) Log Koa (Koawin est ): 5.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000239 Octanol/air (Koa) model: 9.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00856 Mackay model : 0.0188 Octanol/air (Koa) model: 7.36E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.2232 E-12 cm3/molecule-sec Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.04 Log Koc: 1.115 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: 0.19 (estimated) Volatilization from Water: Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7676 hours (319.8 days) Half-Life from Model Lake : 8.384E+004 hours (3494 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.832 9.79 1000 Water 44.1 360 1000 Soil 55 720 1000 Sediment 0.0819 3.24e+003 0 Persistence Time: 401 hr
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