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- Double-bond stereo
(5E)-3-Ethyl-5-(1-ethyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one
CCN\1c2ccccc2C=C/C1=C\3/C(=O)N(C(=S)S3)CC
InChI=1S/C16H16N2OS2/c1-3-17-12-8-6-5-7-11(12)9-10-13(17)14-15(19)18(4-2)16(20)21-14/h5-10H,3-4H2,1-2H3/b14-13+
MHMKWRMLSVEIRZ-BUHFOSPRSA-N
CSID:1363563, http://www.chemspider.com/Chemical-Structure.1363563.html (accessed 19:47, Jul 6, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.76 (Adapted Stein & Brown method) Melting Pt (deg C): 216.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-010 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 30.85 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1473.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.159E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -8.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6018 Biowin2 (Non-Linear Model) : 0.2657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1909 (months ) Biowin4 (Primary Survey Model) : 3.3086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0426 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4426 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): 2.33E-006 Pa (1.75E-008 mm Hg) Log Koa (Koawin est ): 11.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 0.046 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.786 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.8236 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.339 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 931.2 Log Koc: 2.969 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 = 1.557 (BCF = 36.07) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.383E+006 hours (3.91E+005 days) Half-Life from Model Lake : 1.024E+008 hours (4.265E+006 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 0.0203 1.38 1000 Water 13.7 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.291 1.3e+004 0 Persistence Time: 1.94e+003 hr
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