Try beta.chemspider
- 2 of 2 defined stereocentres
Diethyl (3R,4S)-1-benzyl-3,4-pyrrolidinedicarboxylate
CCOC(=O)[C@@H]1CN(C[C@@H]1C(=O)OCC)Cc2ccccc2
InChI=1S/C17H23NO4/c1-3-21-16(19)14-11-18(10-13-8-6-5-7-9-13)12-15(14)17(20)22-4-2/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+
QXELSODIWMVNCI-GASCZTMLSA-N
CSID:1246622, http://www.chemspider.com/Chemical-Structure.1246622.html (accessed 20:03, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.02 (Adapted Stein & Brown method) Melting Pt (deg C): 75.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-005 (Modified Grain method) Subcooled liquid VP: 6.12E-005 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): 799.6 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 455.29 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 : 2.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -9.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8734 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5720 (weeks-months) Biowin4 (Primary Survey Model) : 3.5820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5557 Biowin6 (MITI Non-Linear Model): 0.3431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4297 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): 0.00816 Pa (6.12E-005 mm Hg) Log Koa (Koawin est ): 11.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000368 Octanol/air (Koa) model: 0.0889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0131 Mackay model : 0.0286 Octanol/air (Koa) model: 0.877 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6948 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.314 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1979 Log Koc: 3.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.499E-005 L/mol-sec Kb Half-Life at pH 8: 337.957 years Kb Half-Life at pH 7: 3379.575 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.250 (BCF = 17.79) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.468E+007 hours (1.862E+006 days) Half-Life from Model Lake : 4.874E+008 hours (2.031E+007 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.000191 2.63 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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