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- Double-bond stereo
1-[(2E)-3-Phenyl-2-propen-1-yl]-3-piperidinyl hydroxy(diphenyl)acetate
c1ccc(cc1)/C=C/CN2CCCC(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O
InChI=1S/C28H29NO3/c30-27(28(31,24-15-6-2-7-16-24)25-17-8-3-9-18-25)32-26-19-11-21-29(22-26)20-10-14-23-12-4-1-5-13-23/h1-10,12-18,26,31H,11,19-22H2/b14-10+
PGZLDLPELYXORR-GXDHUFHOSA-N
CSID:4716643, http://www.chemspider.com/Chemical-Structure.4716643.html (accessed 23:52, Jun 15, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.01 (Adapted Stein & Brown method) Melting Pt (deg C): 232.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-014 (Modified Grain method) Subcooled liquid VP: 9.53E-012 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): 0.79 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.995E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -9.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7133 Biowin2 (Non-Linear Model) : 0.9219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9937 (months ) Biowin4 (Primary Survey Model) : 3.0331 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0431 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7397 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): 1.27E-009 Pa (9.53E-012 mm Hg) Log Koa (Koawin est ): 14.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+003 Octanol/air (Koa) model: 169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.5411 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 178.1411 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.721 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.605E+005 Log Koc: 5.749 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.663E-005 L/mol-sec Kb Half-Life at pH 8: 329.604 years Kb Half-Life at pH 7: 3296.036 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.290 (BCF = 1948) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 5.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.259E+008 hours (9.411E+006 days) Half-Life from Model Lake : 2.464E+009 hours (1.027E+008 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.02 1.1 1000 Water 7.52 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 2.46e+003 hr
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