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- Double-bond stereo
1-[(3Z)-4-(3-Methoxyphenyl)-4-phenyl-3-buten-1-yl]-3-piperidinecarboxylic acid
COc1cccc(c1)/C(=C\CCN2CCCC(C2)C(=O)O)/c3ccccc3
InChI=1S/C23H27NO3/c1-27-21-12-5-10-19(16-21)22(18-8-3-2-4-9-18)13-7-15-24-14-6-11-20(17-24)23(25)26/h2-5,8-10,12-13,16,20H,6-7,11,14-15,17H2,1H3,(H,25,26)/b22-13-
CFGMWLZMOWZRIE-XKZIYDEJSA-N
CSID:4944243, http://www.chemspider.com/Chemical-Structure.4944243.html (accessed 12:53, Apr 24, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.97 (Adapted Stein & Brown method) Melting Pt (deg C): 318.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 2.93E-010 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): 2.766 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.556E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -11.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.5711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4652 (weeks-months) Biowin4 (Primary Survey Model) : 3.5000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1872 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0564 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): 3.91E-008 Pa (2.93E-010 mm Hg) Log Koa (Koawin est ): 13.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 76.8 Octanol/air (Koa) model: 2.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.5282 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.222E+004 Log Koc: 4.859 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 = 0.500 (BCF = 3.162) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 5.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.933E+010 hours (8.055E+008 days) Half-Life from Model Lake : 2.109E+011 hours (8.787E+009 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00349 0.147 1000 Water 37.5 900 1000 Soil 62.4 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 936 hr
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