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2,6-Diethyl-4-(4-methylphenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CCc1cc2c(s1)CN(CC2c3ccc(cc3)C)CC
InChI=1S/C18H23NS/c1-4-15-10-16-17(14-8-6-13(3)7-9-14)11-19(5-2)12-18(16)20-15/h6-10,17H,4-5,11-12H2,1-3H3
BREFLLKTEFJVOH-UHFFFAOYSA-N
CSID:15161079, http://www.chemspider.com/Chemical-Structure.15161079.html (accessed 09:05, Apr 26, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.79 (Adapted Stein & Brown method) Melting Pt (deg C): 144.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-006 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 2.009 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61326 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 : 1.35E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.113E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -5.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5704 Biowin2 (Non-Linear Model) : 0.1771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0890 (months ) Biowin4 (Primary Survey Model) : 2.9423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1905 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5513 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): 0.00245 Pa (1.84E-005 mm Hg) Log Koa (Koawin est ): 10.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.0228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0423 Mackay model : 0.0891 Octanol/air (Koa) model: 0.646 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.4194 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.744 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.584E+005 Log Koc: 5.412 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 = 3.699 (BCF = 4997) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.35E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7329 hours (305.4 days) Half-Life from Model Lake : 8.009E+004 hours (3337 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0202 1.49 1000 Water 4.19 1.44e+003 1000 Soil 43.2 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 3.32e+003 hr
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