Try beta.chemspider
- 2 of 3 defined stereocentres
Methyl (3R,4R)-1-(2-hydroxy-2-phenylethyl)-3-methyl-4-[phenyl(propionyl)amino]-4-piperidinecarboxylate
O=C(OC)[C@@]3(N(c1ccccc1)C(=O)CC)CCN(CC(O)c2ccccc2)C[C@H]3C
InChI=1S/C25H32N2O4/c1-4-23(29)27(21-13-9-6-10-14-21)25(24(30)31-3)15-16-26(17-19(25)2)18-22(28)20-11-7-5-8-12-20/h5-14,19,22,28H,4,15-18H2,1-3H3/t19-,22?,25-/m1/s1
HVTQDIBOZUDMTH-PJHDFATGSA-N
CSID:8607909, http://www.chemspider.com/Chemical-Structure.8607909.html (accessed 10:59, May 11, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.35 (Adapted Stein & Brown method) Melting Pt (deg C): 233.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-014 (Modified Grain method) Subcooled liquid VP: 7.51E-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): 24.82 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1038 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 : 2.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.520E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -15.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.332 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9555 Biowin2 (Non-Linear Model) : 0.9892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 3.3674 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3075 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8284 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): 1E-009 Pa (7.51E-012 mm Hg) Log Koa (Koawin est ): 17.332 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+003 Octanol/air (Koa) model: 5.27E+004 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 = 129.5501 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.991 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4475 Log Koc: 3.651 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.398 (BCF = 2.499) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 2.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.69E+013 hours (2.371E+012 days) Half-Life from Model Lake : 6.208E+014 hours (2.587E+013 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 2.45e-005 1.98 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.16e+003 hr
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