Try beta.chemspider
5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-4-pyridinyl)-2-thiophenecarbaldehyde
CC1(CC(=CC(N1)(C)C)c2ccc(s2)C=O)C
InChI=1S/C14H19NOS/c1-13(2)7-10(8-14(3,4)15-13)12-6-5-11(9-16)17-12/h5-7,9,15H,8H2,1-4H3
SCSNIOQJNLWHLG-UHFFFAOYSA-N
CSID:729983, http://www.chemspider.com/Chemical-Structure.729983.html (accessed 15:39, May 4, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.07 (Adapted Stein & Brown method) Melting Pt (deg C): 137.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-006 (Modified Grain method) Subcooled liquid VP: 8.49E-005 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): 218.4 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.435E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -6.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6994 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2706 (weeks-months) Biowin4 (Primary Survey Model) : 3.4210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5942 Biowin6 (MITI Non-Linear Model): 0.3029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2352 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): 0.0113 Pa (8.49E-005 mm Hg) Log Koa (Koawin est ): 10.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000265 Octanol/air (Koa) model: 0.00785 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00948 Mackay model : 0.0208 Octanol/air (Koa) model: 0.386 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.1405 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2133 Log Koc: 3.329 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 = 2.047 (BCF = 111.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.256E+005 hours (1.356E+004 days) Half-Life from Model Lake : 3.552E+006 hours (1.48E+005 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.0136 0.854 1000 Water 13.8 900 1000 Soil 85 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.46e+003 hr
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