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- Double-bond stereo
6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(4-methylthiazol-2-yl)hexanamide
Cc1csc(n1)NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(c(c3)OC)OC)/SC2=S
InChI=1S/C22H25N3O4S3/c1-14-13-31-21(23-14)24-19(26)7-5-4-6-10-25-20(27)18(32-22(25)30)12-15-8-9-16(28-2)17(11-15)29-3/h8-9,11-13H,4-7,10H2,1-3H3,(H,23,24,26)/b18-12-
SNQSDFWQNDRLNU-PDGQHHTCSA-N
CSID:5009266, http://www.chemspider.com/Chemical-Structure.5009266.html (accessed 07:59, Jun 17, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.75 (Adapted Stein & Brown method) Melting Pt (deg C): 324.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-018 (Modified Grain method) Subcooled liquid VP: 1.51E-014 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): 0.5332 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.704E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -15.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2523 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8132 (months ) Biowin4 (Primary Survey Model) : 3.6350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2216 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7998 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): 2.01E-012 Pa (1.51E-014 mm Hg) Log Koa (Koawin est ): 19.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E+006 Octanol/air (Koa) model: 6.28E+006 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 = 81.1884 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.581 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 : 8029 Log Koc: 3.905 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 = 2.169 (BCF = 147.4) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 5.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+014 hours (1.054E+013 days) Half-Life from Model Lake : 2.761E+015 hours (1.15E+014 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00358 2.55 1000 Water 9.09 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.4 1.3e+004 0 Persistence Time: 2.77e+003 hr
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