Try beta.chemspider
- 3 of 3 defined stereocentres
(7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizin-7-ylmethyl (2S,3S)-2,3-dihydroxy-2-isopropylbutanoate
C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-/m0/s1
DRVWTOSBCBKXOR-WHOFXGATSA-N
CSID:391061, http://www.chemspider.com/Chemical-Structure.391061.html (accessed 03:34, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.50 (Adapted Stein & Brown method) Melting Pt (deg C): 138.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-008 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 1258 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3435e+005 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-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.722E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -7.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5564 Biowin2 (Non-Linear Model) : 0.5587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4062 (weeks-months) Biowin4 (Primary Survey Model) : 3.3559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4036 Biowin6 (MITI Non-Linear Model): 0.1807 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3269 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): 6.16E-005 Pa (4.62E-007 mm Hg) Log Koa (Koawin est ): 9.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0487 Octanol/air (Koa) model: 0.000995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.638 Mackay model : 0.796 Octanol/air (Koa) model: 0.0738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6456 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.732E-006 L/mol-sec Kb Half-Life at pH 8: 5885.616 years Kb Half-Life at pH 7: 5.886E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.188 (BCF = 15.41) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 1.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.798E+005 hours (2.416E+004 days) Half-Life from Model Lake : 6.325E+006 hours (2.635E+005 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.0151 0.464 1000 Water 21 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.11e+003 hr
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