- Double-bond stereo
(6Z)-6-[4-(Hydroxymethyl)-1,3-thiazol-2(3H)-ylidene]-2,4-cyclohexadien-1-one
C1=C/C(=C/2\NC(=CS2)CO)/C(=O)C=C1
InChI=1S/C10H9NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,6,11-12H,5H2/b10-8-
OJUVKTKVBLPUIK-NTMALXAHSA-N
CSID:4590906, http://www.chemspider.com/Chemical-Structure.4590906.html (accessed 06:25, Mar 29, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.97 (Adapted Stein & Brown method) Melting Pt (deg C): 146.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-008 (Modified Grain method) Subcooled liquid VP: 9.3E-007 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): 2.205e+005 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5425e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.765E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -9.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9683 Biowin2 (Non-Linear Model) : 0.8630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9031 (weeks ) Biowin4 (Primary Survey Model) : 3.6992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4881 Biowin6 (MITI Non-Linear Model): 0.2088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4126 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): 0.000124 Pa (9.3E-007 mm Hg) Log Koa (Koawin est ): 9.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0242 Octanol/air (Koa) model: 0.0016 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.466 Mackay model : 0.659 Octanol/air (Koa) model: 0.113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.2470 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.122500 E-17 cm3/molecule-sec Half-Life = 0.540 Days (at 7E11 mol/cm3) Half-Life = 12.958 Hrs Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.92 Log Koc: 1.228 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: 0.31 (estimated) Volatilization from Water: Henry LC: 7.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+008 hours (4.579E+006 days) Half-Life from Model Lake : 1.199E+009 hours (4.995E+007 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 0.000363 1.31 1000 Water 38 360 1000 Soil 62 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 585 hr
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