- 5 of 5 defined stereocentres
N-{[(2S,3S)-3-(Ethoxycarbonyl)-2-oxiranyl]carbonyl}-L-isoleucyl-L-proline
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2[C@H](O2)C(=O)OCC
InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12-,13-/m0/s1
RFNNDNGXWCBNGK-VLJOUNFMSA-N
CSID:116437, http://www.chemspider.com/Chemical-Structure.116437.html (accessed 16:01, Mar 29, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.97 (Adapted Stein & Brown method) Melting Pt (deg C): 236.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 259.8 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -14.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8910 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7683 (weeks ) Biowin4 (Primary Survey Model) : 4.3290 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4850 Biowin6 (MITI Non-Linear Model): 0.1320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9584 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 16.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 3.37E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8325 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.525 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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 : 1.534E-001 L/mol-sec Kb Half-Life at pH 8: 52.298 days Kb Half-Life at pH 7: 1.432 years Total Ka (acid-catalyzed) at 25 deg C : 6.982E-010 L/mol-sec Ka Half-Life at pH 7: 3.146E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 5.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+013 hours (8.926E+011 days) Half-Life from Model Lake : 2.337E+014 hours (9.737E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.12e-006 5.05 1000 Water 29.5 360 1000 Soil 70.4 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 649 hr
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