- 2 of 4 defined stereocentres
3-{[(3-Carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanyl-L-norvaline
O=C(N)C1OC1C(=O)NC[C@@H](C(=O)N[C@H](C(=O)O)CCC)N
InChI=1S/C12H20N4O6/c1-2-3-6(12(20)21)16-10(18)5(13)4-15-11(19)8-7(22-8)9(14)17/h5-8H,2-4,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/t5-,6-,7?,8?/m0/s1
GSQMFTKGDSPCOL-LHZZQDSXSA-N
CSID:8420697, http://www.chemspider.com/Chemical-Structure.8420697.html (accessed 10:57, Apr 19, 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) = -2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.41 (Adapted Stein & Brown method) Melting Pt (deg C): 331.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-016 (Modified Grain method) Subcooled liquid VP: 1.16E-012 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): 1.309e+005 log Kow used: -2.85 (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: Aliphatic Amines-acid Epoxides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.85 (KowWin est) Log Kaw used: -23.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1066 Biowin2 (Non-Linear Model) : 0.9927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7179 (weeks-months) Biowin4 (Primary Survey Model) : 4.4268 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4391 Biowin6 (MITI Non-Linear Model): 0.0866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0151 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): 1.55E-010 Pa (1.16E-012 mm Hg) Log Koa (Koawin est ): 20.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+004 Octanol/air (Koa) model: 5.55E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.5497 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.89 Log Koc: 1.075 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.233E-008 L/mol-sec Ka Half-Life at pH 7: 1.781E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.85 (estimated) Volatilization from Water: Henry LC: 1.53E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.806E+021 hours (2.836E+020 days) Half-Life from Model Lake : 7.425E+022 hours (3.094E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.58e-012 3.31 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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