3-(Di-2-thienylmethylene)-1-methylpiperidine
CN1CCCC(=C(c2cccs2)c3cccs3)C1
InChI=1S/C15H17NS2/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14/h3-4,6-7,9-10H,2,5,8,11H2,1H3
JWIXXNLOKOAAQT-UHFFFAOYSA-N
CSID:5284, http://www.chemspider.com/Chemical-Structure.5284.html (accessed 11:55, Mar 28, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.79 (Adapted Stein & Brown method) Melting Pt (deg C): 144.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-006 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 61.26 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.69 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 : 2.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.513E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -5.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4112 Biowin2 (Non-Linear Model) : 0.0421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3357 (weeks-months) Biowin4 (Primary Survey Model) : 3.1624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0635 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3710 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): 0.00273 Pa (2.05E-005 mm Hg) Log Koa (Koawin est ): 10.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0011 Octanol/air (Koa) model: 0.00253 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0381 Mackay model : 0.0807 Octanol/air (Koa) model: 0.168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.1163 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.974E+004 Log Koc: 4.953 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 = 2.412 (BCF = 258.3) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.737E+004 hours (1557 days) Half-Life from Model Lake : 4.079E+005 hours (1.699E+004 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.0011 0.0253 1000 Water 17 900 1000 Soil 78.6 1.8e+003 1000 Sediment 4.41 8.1e+003 0 Persistence Time: 1.1e+003 hr
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