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- Double-bond stereo
(5Z)-5-[(2,7-Dimethoxy-1-naphthyl)methylene]-3-(4-methoxybenzyl)-2-thioxo-1,3-thiazolidin-4-one
COc1ccc(cc1)CN2C(=O)/C(=C/c3c(ccc4c3cc(cc4)OC)OC)/SC2=S
InChI=1S/C24H21NO4S2/c1-27-17-8-4-15(5-9-17)14-25-23(26)22(31-24(25)30)13-20-19-12-18(28-2)10-6-16(19)7-11-21(20)29-3/h4-13H,14H2,1-3H3/b22-13-
BGZFADQADAHHBL-XKZIYDEJSA-N
CSID:1699932, http://www.chemspider.com/Chemical-Structure.1699932.html (accessed 01:11, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.29 (Adapted Stein & Brown method) Melting Pt (deg C): 285.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-015 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.1473 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16127 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.275E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -12.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1385 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9727 (months ) Biowin4 (Primary Survey Model) : 3.6330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1068 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3762 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): 3.25E-010 Pa (2.44E-012 mm Hg) Log Koa (Koawin est ): 17.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+003 Octanol/air (Koa) model: 3.89E+004 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 = 273.3605 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.172 Min 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 : 1.971E+005 Log Koc: 5.295 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 = 2.902 (BCF = 798.2) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 7.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.686E+011 hours (7.024E+009 days) Half-Life from Model Lake : 1.839E+012 hours (7.663E+010 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.011 0.876 1000 Water 9.14 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 2.39e+003 hr
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