Try beta.chemspider
- Charge
- Double-bond stereo
(3E,5E)-3,5-Bis(4-ethylbenzylidene)-4-hydroxy-1-methylpiperidinium
CCc1ccc(cc1)/C=C\2/C(/C(=C/c3ccc(cc3)CC)/C[NH+](C2)C)O
InChI=1S/C24H29NO/c1-4-18-6-10-20(11-7-18)14-22-16-25(3)17-23(24(22)26)15-21-12-8-19(5-2)9-13-21/h6-15,24,26H,4-5,16-17H2,1-3H3/p+1/b22-14+,23-15+
OLLXKZAKKAXRMF-HOFJZWJUSA-O
CSID:1376493, http://www.chemspider.com/Chemical-Structure.1376493.html (accessed 08:49, Jun 5, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.42 (Adapted Stein & Brown method) Melting Pt (deg C): 194.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 0.4738 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.200E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -9.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6449 Biowin2 (Non-Linear Model) : 0.1328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1867 (months ) Biowin4 (Primary Survey Model) : 3.0508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2255 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6994 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 15.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.6800 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.834 Min Ozone Reaction: OVERALL Ozone Rate Constant = 177.449997 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.300 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.646E+005 Log Koc: 5.423 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 = 3.934 (BCF = 8590) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 8.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+008 hours (5.628E+006 days) Half-Life from Model Lake : 1.474E+009 hours (6.14E+007 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00153 0.133 1000 Water 2.91 1.44e+003 1000 Soil 38 2.88e+003 1000 Sediment 59.1 1.3e+004 0 Persistence Time: 3.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight