3,3'-Disulfanediylbis(5-phenyl-1,2-thiazole)
c1ccc(cc1)c2cc(ns2)SSc3cc(sn3)c4ccccc4
InChI=1S/C18H12N2S4/c1-3-7-13(8-4-1)15-11-17(19-21-15)23-24-18-12-16(22-20-18)14-9-5-2-6-10-14/h1-12H
NVJLHGOWQFPKFH-UHFFFAOYSA-N
CSID:146328, http://www.chemspider.com/Chemical-Structure.146328.html (accessed 15:27, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.95 (Adapted Stein & Brown method) Melting Pt (deg C): 238.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.02E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-009 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): 0.03968 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0088171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.401E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -9.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8207 Biowin2 (Non-Linear Model) : 0.7588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3934 (weeks-months) Biowin4 (Primary Survey Model) : 3.3027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3333 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1273 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.1348 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.267 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.736E+006 Log Koc: 6.941 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 = 3.793 (BCF = 6205) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.378E+007 hours (2.658E+006 days) Half-Life from Model Lake : 6.958E+008 hours (2.899E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.0164 0.976 1000 Water 4.75 900 1000 Soil 41 1.8e+003 1000 Sediment 54.2 8.1e+003 0 Persistence Time: 2.4e+003 hr
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