3-Sulfanyl-2-pyridinecarbonitrile
c1cc(c(nc1)C#N)S
InChI=1S/C6H4N2S/c7-4-5-6(9)2-1-3-8-5/h1-3,9H
LCKLLBKKFAFFKN-UHFFFAOYSA-N
CSID:13929136, http://www.chemspider.com/Chemical-Structure.13929136.html (accessed 06:05, Apr 19, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 261.35 (Adapted Stein & Brown method) Melting Pt (deg C): 58.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00732 (Modified Grain method) Subcooled liquid VP: 0.0148 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): 6056 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14990 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.166E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -6.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8351 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6017 (weeks-months) Biowin4 (Primary Survey Model) : 3.5673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3698 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1909 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): 1.97 Pa (0.0148 mm Hg) Log Koa (Koawin est ): 7.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E-006 Octanol/air (Koa) model: 9.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.49E-005 Mackay model : 0.000122 Octanol/air (Koa) model: 0.000798 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3792 E-12 cm3/molecule-sec Half-Life = 28.203 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.83E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.3 Log Koc: 2.210 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 = 0.104 (BCF = 1.27) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 6.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.035E+005 hours (4313 days) Half-Life from Model Lake : 1.129E+006 hours (4.706E+004 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0846 677 1000 Water 40.3 900 1000 Soil 59.5 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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