Try beta.chemspider
1-Benzyl-2,6-bis(2-methyl-2-propen-1-yl)-1,2,3,6-tetrahydropyridine
CC(=C)CC1CC=CC(N1Cc2ccccc2)CC(=C)C
InChI=1S/C20H27N/c1-16(2)13-19-11-8-12-20(14-17(3)4)21(19)15-18-9-6-5-7-10-18/h5-11,19-20H,1,3,12-15H2,2,4H3
PNNDPZUDECWKOK-UHFFFAOYSA-N
CSID:3200091, http://www.chemspider.com/Chemical-Structure.3200091.html (accessed 02:28, Jul 6, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.77 (Adapted Stein & Brown method) Melting Pt (deg C): 104.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-005 (Modified Grain method) Subcooled liquid VP: 8.63E-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): 0.4383 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.225E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -3.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5364 Biowin2 (Non-Linear Model) : 0.1960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3444 (weeks-months) Biowin4 (Primary Survey Model) : 3.1586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0432 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0945 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): 0.0115 Pa (8.63E-005 mm Hg) Log Koa (Koawin est ): 9.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000261 Octanol/air (Koa) model: 0.000971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00933 Mackay model : 0.0204 Octanol/air (Koa) model: 0.072 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.9371 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.379 Min Ozone Reaction: OVERALL Ozone Rate Constant = 22.400002 E-17 cm3/molecule-sec Half-Life = 0.051 Days (at 7E11 mol/cm3) Half-Life = 1.228 Hrs Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.973E+005 Log Koc: 5.599 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 = 4.316 (BCF = 2.068e+004) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 2E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 50.82 hours (2.118 days) Half-Life from Model Lake : 695.1 hours (28.96 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00882 0.512 1000 Water 2.65 900 1000 Soil 30.8 1.8e+003 1000 Sediment 66.5 8.1e+003 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight