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- 1 of 1 defined stereocentres
Benzyl (2R)-2-(hydroxymethyl)-1-pyrrolidinecarboxylate
c1ccc(cc1)COC(=O)N2CCC[C@@H]2CO
InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m1/s1
BJTNHGVCFWDNDP-GFCCVEGCSA-N
CSID:4473593, http://www.chemspider.com/Chemical-Structure.4473593.html (accessed 05:45, Jun 1, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.01 (Adapted Stein & Brown method) Melting Pt (deg C): 114.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-007 (Modified Grain method) Subcooled liquid VP: 3.75E-006 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): 685.2 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4704.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -10.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0019 Biowin2 (Non-Linear Model) : 0.9732 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8145 (weeks ) Biowin4 (Primary Survey Model) : 3.8362 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2363 Biowin6 (MITI Non-Linear Model): 0.2046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4079 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): 0.0005 Pa (3.75E-006 mm Hg) Log Koa (Koawin est ): 12.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.006 Octanol/air (Koa) model: 0.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.178 Mackay model : 0.324 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.6003 E-12 cm3/molecule-sec Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.414 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.3 Log Koc: 2.249 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.009E-016 L/mol-sec Kb Half-Life at pH 8: 1.093E+014 years Kb Half-Life at pH 7: 1.093E+015 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.110 (BCF = 1.287) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 5.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.546E+009 hours (6.441E+007 days) Half-Life from Model Lake : 1.686E+010 hours (7.026E+008 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 1.41e-005 6.83 1000 Water 23.9 360 1000 Soil 76 720 1000 Sediment 0.0763 3.24e+003 0 Persistence Time: 698 hr
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