Try beta.chemspider
4-(2-Thienyl)piperidine
c1cc(sc1)C2CCNCC2
InChI=1S/C9H13NS/c1-2-9(11-7-1)8-3-5-10-6-4-8/h1-2,7-8,10H,3-6H2
SLQVNTKKWCOXKW-UHFFFAOYSA-N
CSID:14666878, http://www.chemspider.com/Chemical-Structure.14666878.html (accessed 18:33, May 10, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.90 (Adapted Stein & Brown method) Melting Pt (deg C): 68.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00298 (Modified Grain method) Subcooled liquid VP: 0.00771 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): 3571 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8602.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.837E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -4.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8764 Biowin2 (Non-Linear Model) : 0.9106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7791 (weeks ) Biowin4 (Primary Survey Model) : 3.5812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3416 Biowin6 (MITI Non-Linear Model): 0.2653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1657 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): 1.03 Pa (0.00771 mm Hg) Log Koa (Koawin est ): 7.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-006 Octanol/air (Koa) model: 3.48E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000105 Mackay model : 0.000233 Octanol/air (Koa) model: 0.000279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.7388 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1913 Log Koc: 3.282 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 = 1.335 (BCF = 21.62) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7.53E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1007 hours (41.96 days) Half-Life from Model Lake : 1.109E+004 hours (462.2 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.236 2.28 1000 Water 26.7 360 1000 Soil 72.9 720 1000 Sediment 0.234 3.24e+003 0 Persistence Time: 450 hr
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