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4,4'-[Disulfanediylbis(methylene)]dipyridine
c1cnccc1CSSCc2ccncc2
InChI=1S/C12H12N2S2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-8H,9-10H2
DAVWLGVBAUGEOK-UHFFFAOYSA-N
CSID:172690, http://www.chemspider.com/Chemical-Structure.172690.html (accessed 22:04, Apr 28, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.25 (Adapted Stein & Brown method) Melting Pt (deg C): 131.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-006 (Modified Grain method) Subcooled liquid VP: 4.11E-005 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): 1571 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.322E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -9.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3202 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2220 (months ) Biowin4 (Primary Survey Model) : 3.4519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1394 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3401 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): 0.00548 Pa (4.11E-005 mm Hg) Log Koa (Koawin est ): 12.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000547 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0194 Mackay model : 0.042 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.4092 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2819 Log Koc: 3.450 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 = 1.542 (BCF = 34.85) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.835E+007 hours (2.848E+006 days) Half-Life from Model Lake : 7.456E+008 hours (3.107E+007 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 7.12e-005 1.06 1000 Water 11.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.63e+003 hr
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