4,4',4'',4'''-(2,3,4,5-Thienetetrayl)tetrapyridine
c1cnccc1c2c(c(sc2c3ccncc3)c4ccncc4)c5ccncc5
InChI=1S/C24H16N4S/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)29-23(21)19-5-13-27-14-6-19/h1-16H
USWLOKMMUTWFMD-UHFFFAOYSA-N
CSID:221795, http://www.chemspider.com/Chemical-Structure.221795.html (accessed 06:58, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.91 (Adapted Stein & Brown method) Melting Pt (deg C): 262.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.87E-011 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): 1.043 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0063216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.041E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -16.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0576 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4752 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2065 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4580 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8735 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): 6.49E-009 Pa (4.87E-011 mm Hg) Log Koa (Koawin est ): 21.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 462 Octanol/air (Koa) model: 2.65E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2500 E-12 cm3/molecule-sec Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.077E+005 Log Koc: 5.488 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 = 2.469 (BCF = 294.2) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.879E+015 hours (1.616E+014 days) Half-Life from Model Lake : 4.232E+016 hours (1.763E+015 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 1.64e-008 14.9 1000 Water 3.93 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 8.22e+003 hr
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