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2-Amino-6-(2-phenylethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile
c1ccc(cc1)CCN2CCc3c(sc(c3C#N)N)C2
InChI=1S/C16H17N3S/c17-10-14-13-7-9-19(11-15(13)20-16(14)18)8-6-12-4-2-1-3-5-12/h1-5H,6-9,11,18H2
NEZXGGXPFJZLFK-UHFFFAOYSA-N
CSID:676311, http://www.chemspider.com/Chemical-Structure.676311.html (accessed 11:53, Apr 25, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.34 (Adapted Stein & Brown method) Melting Pt (deg C): 183.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-008 (Modified Grain method) Subcooled liquid VP: 9.55E-007 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): 8847 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51780 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.893E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -8.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0510 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2073 (months ) Biowin4 (Primary Survey Model) : 3.0653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0169 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7763 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): 0.000127 Pa (9.55E-007 mm Hg) Log Koa (Koawin est ): 9.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0236 Octanol/air (Koa) model: 0.00212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.46 Mackay model : 0.653 Octanol/air (Koa) model: 0.145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.3730 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.659E+004 Log Koc: 4.425 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 = 0.185 (BCF = 1.531) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 3.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.47E+007 hours (1.029E+006 days) Half-Life from Model Lake : 2.695E+008 hours (1.123E+007 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000863 0.863 1000 Water 41.3 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.0917 1.3e+004 0 Persistence Time: 1.32e+003 hr
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