Try beta.chemspider
N-(3-Cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,2-dimethylpropanamide
CC1(Cc2c(c(sc2C(N1)(C)C)NC(=O)C(C)(C)C)C#N)C
InChI=1S/C17H25N3OS/c1-15(2,3)14(21)19-13-11(9-18)10-8-16(4,5)20-17(6,7)12(10)22-13/h20H,8H2,1-7H3,(H,19,21)
BDKPEEWOMYLNOO-UHFFFAOYSA-N
CSID:648538, http://www.chemspider.com/Chemical-Structure.648538.html (accessed 11:23, Jul 30, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.07 (Adapted Stein & Brown method) Melting Pt (deg C): 206.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-010 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 239.2 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69038 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 : 4.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.220E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -9.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7146 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7447 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1100 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2187 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2342 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): 7.76E-006 Pa (5.82E-008 mm Hg) Log Koa (Koawin est ): 11.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.387 Octanol/air (Koa) model: 0.0545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.0851 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.729 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6154 Log Koc: 3.789 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 = 0.500 (BCF = 3.163) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.616E+008 hours (1.09E+007 days) Half-Life from Model Lake : 2.854E+009 hours (1.189E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000548 1.37 1000 Water 35.8 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 0.0972 3.89e+004 0 Persistence Time: 2.13e+003 hr
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