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1-(3-Oxo-3-phenylpropyl)-4-phenyl-4-piperidinyl propionate
CCC(=O)OC1(CCN(CC1)CCC(=O)c2ccccc2)c3ccccc3
InChI=1S/C23H27NO3/c1-2-22(26)27-23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
GCFJWMMGLWBENW-UHFFFAOYSA-N
CSID:375886, http://www.chemspider.com/Chemical-Structure.375886.html (accessed 06:06, Apr 26, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.74 (Adapted Stein & Brown method) Melting Pt (deg C): 188.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 9.609 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.049 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 : 1.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.723E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -10.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6216 Biowin2 (Non-Linear Model) : 0.7498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0863 (months ) Biowin4 (Primary Survey Model) : 3.0955 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3789 Biowin6 (MITI Non-Linear Model): 0.1505 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7926 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): 3.75E-005 Pa (2.81E-007 mm Hg) Log Koa (Koawin est ): 14.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0801 Octanol/air (Koa) model: 80.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.743 Mackay model : 0.865 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.4620 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.721E+004 Log Koc: 4.674 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 = 1.817 (BCF = 65.66) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 1.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.584E+008 hours (2.743E+007 days) Half-Life from Model Lake : 7.183E+009 hours (2.993E+008 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 3.81e-005 1.95 1000 Water 7.96 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
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