Try beta.chemspider
- 1 of 1 defined stereocentres
1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-(3-thienylmethyl)-D-proline
O=C(OC(C)(C)C)N1CCC[C@@]1(C(=O)O)Cc2ccsc2
InChI=1S/C15H21NO4S/c1-14(2,3)20-13(19)16-7-4-6-15(16,12(17)18)9-11-5-8-21-10-11/h5,8,10H,4,6-7,9H2,1-3H3,(H,17,18)/t15-/m0/s1
LSZNTEAQCQFYGJ-HNNXBMFYSA-N
CSID:5486268, http://www.chemspider.com/Chemical-Structure.5486268.html (accessed 14:04, Jun 16, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.81 (Adapted Stein & Brown method) Melting Pt (deg C): 173.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 16.09 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 217.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.371E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -9.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4383 Biowin2 (Non-Linear Model) : 0.0672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3298 (weeks-months) Biowin4 (Primary Survey Model) : 3.6023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0880 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6524 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 13.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 11.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8743 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 603 Log Koc: 2.780 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.135E-019 L/mol-sec Kb Half-Life at pH 8: 1.029E+017 years Kb Half-Life at pH 7: 1.029E+018 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.444E+008 hours (1.435E+007 days) Half-Life from Model Lake : 3.757E+009 hours (1.565E+008 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 2.91e-005 7.16 1000 Water 11.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.86e+003 hr
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