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- Double-bond stereo
4-Phenyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl propionate
CCC(=O)OC1(CCN(CC1)C/C=C/c2ccccc2)c3ccccc3
InChI=1S/C23H27NO2/c1-2-22(25)26-23(21-13-7-4-8-14-21)15-18-24(19-16-23)17-9-12-20-10-5-3-6-11-20/h3-14H,2,15-19H2,1H3/b12-9+
STWAFYHWLNRRHY-FMIVXFBMSA-N
CSID:4948443, http://www.chemspider.com/Chemical-Structure.4948443.html (accessed 15:41, Jun 1, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.64 (Adapted Stein & Brown method) Melting Pt (deg C): 168.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 1.27 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.957E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -7.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6223 Biowin2 (Non-Linear Model) : 0.8554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1442 (months ) Biowin4 (Primary Survey Model) : 3.1408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2717 Biowin6 (MITI Non-Linear Model): 0.0776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5738 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): 0.000112 Pa (8.38E-007 mm Hg) Log Koa (Koawin est ): 13.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 3.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.8661 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.4661 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.793 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.757 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.051E+005 Log Koc: 5.703 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.071E-002 L/mol-sec Kb Half-Life at pH 8: 158.191 days Kb Half-Life at pH 7: 4.331 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.537 (BCF = 3445) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 5.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.937E+006 hours (8.072E+004 days) Half-Life from Model Lake : 2.113E+007 hours (8.806E+005 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.00328 1.14 1000 Water 4.3 1.44e+003 1000 Soil 58.9 2.88e+003 1000 Sediment 36.8 1.3e+004 0 Persistence Time: 3.96e+003 hr
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