[5'-(4-Pyridinyl)-2,2'-bithiophen-5-yl]malononitrile
N#CC(C#N)c3sc(c2sc(c1ccncc1)cc2)cc3
InChI=1S/C16H9N3S2/c17-9-12(10-18)14-2-4-16(21-14)15-3-1-13(20-15)11-5-7-19-8-6-11/h1-8,12H
YPPNPGDRZACVJR-UHFFFAOYSA-N
CSID:8791701, http://www.chemspider.com/Chemical-Structure.8791701.html (accessed 01:37, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.78 (Adapted Stein & Brown method) Melting Pt (deg C): 222.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-011 (Modified Grain method) Subcooled liquid VP: 8.15E-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): 1.774 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 647.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.161 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0606 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1409 (months ) Biowin4 (Primary Survey Model) : 3.2551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0365 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7468 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): 1.09E-006 Pa (8.15E-009 mm Hg) Log Koa (Koawin est ): 17.161 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76 Octanol/air (Koa) model: 3.56E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.4632 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.954 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.426E+005 Log Koc: 5.385 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 = 2.484 (BCF = 305.1) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 2.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.406E+011 hours (1.836E+010 days) Half-Life from Model Lake : 4.806E+012 hours (2.003E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.72e-006 7.91 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
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