Try beta.chemspider
- Charge
- Double-bond stereo
(3Z,5E)-1-Ethyl-3,5-bis(3-methylbenzylidene)-4-oxopiperidinium
CC[NH+]1C/C(=C\c2cccc(c2)C)/C(=O)/C(=C\c3cccc(c3)C)/C1
InChI=1S/C23H25NO/c1-4-24-15-21(13-19-9-5-7-17(2)11-19)23(25)22(16-24)14-20-10-6-8-18(3)12-20/h5-14H,4,15-16H2,1-3H3/p+1/b21-13-,22-14+
AXVUXKRHIVMKHK-VOKWCDJLSA-O
CSID:1774352, http://www.chemspider.com/Chemical-Structure.1774352.html (accessed 22:13, May 27, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.21 (Adapted Stein & Brown method) Melting Pt (deg C): 187.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-009 (Modified Grain method) Subcooled liquid VP: 3.45E-007 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): 2.407 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.247E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -9.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5007 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0397 (months ) Biowin4 (Primary Survey Model) : 2.9222 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0093 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5783 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): 4.6E-005 Pa (3.45E-007 mm Hg) Log Koa (Koawin est ): 14.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0652 Octanol/air (Koa) model: 66.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.702 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8992 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.56E+005 Log Koc: 5.408 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 = 3.384 (BCF = 2423) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.889E+007 hours (2.454E+006 days) Half-Life from Model Lake : 6.425E+008 hours (2.677E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00026 0.615 1000 Water 4.95 1.44e+003 1000 Soil 66.5 2.88e+003 1000 Sediment 28.5 1.3e+004 0 Persistence Time: 3.89e+003 hr
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