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3-{[(Benzylsulfanyl)methyl]amino}-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile
Cc1cc(nc2c1c(c(s2)C#N)NCSCc3ccccc3)C
InChI=1S/C18H17N3S2/c1-12-8-13(2)21-18-16(12)17(15(9-19)23-18)20-11-22-10-14-6-4-3-5-7-14/h3-8,20H,10-11H2,1-2H3
LDXJKLOOTWYBPP-UHFFFAOYSA-N
CSID:1628281, http://www.chemspider.com/Chemical-Structure.1628281.html (accessed 20:48, Jul 5, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.85 (Adapted Stein & Brown method) Melting Pt (deg C): 213.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method) Subcooled liquid VP: 2.61E-008 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): 0.4781 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.438E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8966 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1040 (months ) Biowin4 (Primary Survey Model) : 3.0522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2579 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5210 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): 3.48E-006 Pa (2.61E-008 mm Hg) Log Koa (Koawin est ): 14.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.862 Octanol/air (Koa) model: 166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2385 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.304E+005 Log Koc: 5.725 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 = 2.826 (BCF = 670.2) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.817E+008 hours (3.257E+007 days) Half-Life from Model Lake : 8.528E+009 hours (3.553E+008 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.00029 1.52 1000 Water 7.52 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 8.93 1.3e+004 0 Persistence Time: 3.12e+003 hr
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