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Dimethyl 4,4'-(1,3,4-thiadiazole-2,5-diyldisulfanediyl)bis(2-butenoate)
COC(=O)C=CCSc1nnc(s1)SCC=CC(=O)OC
InChI=1S/C12H14N2O4S3/c1-17-9(15)5-3-7-19-11-13-14-12(21-11)20-8-4-6-10(16)18-2/h3-6H,7-8H2,1-2H3
IMGQIQNNJBTXOT-UHFFFAOYSA-N
CSID:2641607, http://www.chemspider.com/Chemical-Structure.2641607.html (accessed 06:40, Jun 5, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.72 (Adapted Stein & Brown method) Melting Pt (deg C): 177.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-009 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 149.3 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 413.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.023E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -12.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9310 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7140 (weeks-months) Biowin4 (Primary Survey Model) : 3.8058 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4934 Biowin6 (MITI Non-Linear Model): 0.1720 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7785 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): 5E-005 Pa (3.75E-007 mm Hg) Log Koa (Koawin est ): 14.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.06 Octanol/air (Koa) model: 97.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.828 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1856 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.5056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.326 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.121 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.3 Log Koc: 2.438 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.871E-002 L/mol-sec Kb Half-Life at pH 8: 1.174 years Kb Half-Life at pH 7: 11.740 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.778 (BCF = 6.001) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 5.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.124E+011 hours (8.851E+009 days) Half-Life from Model Lake : 2.317E+012 hours (9.656E+010 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.95e-007 3.9 1000 Water 24.5 900 1000 Soil 75.4 1.8e+003 1000 Sediment 0.0865 8.1e+003 0 Persistence Time: 1.38e+003 hr
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