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- Double-bond stereo
1-{1-[(E)-2-Phenylvinyl]cyclohexyl}piperidine
c1ccc(cc1)/C=C/C2(CCCCC2)N3CCCCC3
InChI=1S/C19H27N/c1-4-10-18(11-5-1)12-15-19(13-6-2-7-14-19)20-16-8-3-9-17-20/h1,4-5,10-12,15H,2-3,6-9,13-14,16-17H2/b15-12+
ZNRHDHNHIHFNLI-NTCAYCPXSA-N
CSID:4948514, http://www.chemspider.com/Chemical-Structure.4948514.html (accessed 04:47, May 29, 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) = 5.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.05 (Adapted Stein & Brown method) Melting Pt (deg C): 120.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-006 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 2.769 log Kow used: 5.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4537 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.756E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.66 (KowWin est) Log Kaw used: -3.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3582 Biowin2 (Non-Linear Model) : 0.0491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1588 (months ) Biowin4 (Primary Survey Model) : 3.0225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1441 Biowin6 (MITI Non-Linear Model): 0.0648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1792 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): 0.00909 Pa (6.82E-005 mm Hg) Log Koa (Koawin est ): 9.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00033 Octanol/air (Koa) model: 0.000681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0118 Mackay model : 0.0257 Octanol/air (Koa) model: 0.0516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.9056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 164.5056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.818 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.780 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.487E+004 Log Koc: 4.812 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 = 3.656 (BCF = 4524) log Kow used: 5.66 (estimated) Volatilization from Water: Henry LC: 4.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 240.1 hours (10.01 days) Half-Life from Model Lake : 2757 hours (114.9 days) Removal In Wastewater Treatment: Total removal: 90.00 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.23 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 0.0232 1.54 1000 Water 4.48 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 3.16e+003 hr
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