Try beta.chemspider
- 1 of 2 defined stereocentres
Benzyl 4-{N-[(2-oxo-4-imidazolidinyl)carbonyl]-L-seryl}-1,4-diazepane-1-carboxylate
c1ccc(cc1)COC(=O)N2CCCN(CC2)C(=O)[C@H](CO)NC(=O)C3CNC(=O)N3
InChI=1S/C20H27N5O6/c26-12-16(22-17(27)15-11-21-19(29)23-15)18(28)24-7-4-8-25(10-9-24)20(30)31-13-14-5-2-1-3-6-14/h1-3,5-6,15-16,26H,4,7-13H2,(H,22,27)(H2,21,23,29)/t15?,16-/m0/s1
DCDVMWDLVAYTBN-LYKKTTPLSA-N
CSID:5154403, http://www.chemspider.com/Chemical-Structure.5154403.html (accessed 19:11, Jul 2, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.86 (Adapted Stein & Brown method) Melting Pt (deg C): 302.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-019 (Modified Grain method) Subcooled liquid VP: 1.6E-016 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): 536.3 log Kow used: -0.89 (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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.340E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -28.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3278 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2681 (weeks-months) Biowin4 (Primary Survey Model) : 3.9612 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0916 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2537 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): 2.13E-014 Pa (1.6E-016 mm Hg) Log Koa (Koawin est ): 27.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+008 Octanol/air (Koa) model: 1.3E+015 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 = 97.0748 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.322 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 : 423.5 Log Koc: 2.627 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.327E-012 L/mol-sec Kb Half-Life at pH 8: 5.076E+009 years Kb Half-Life at pH 7: 5.076E+010 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.89 (estimated) Volatilization from Water: Henry LC: 5.95E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.049E+027 hours (8.536E+025 days) Half-Life from Model Lake : 2.235E+028 hours (9.312E+026 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 1.07e-013 2.64 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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