Try beta.chemspider
- 3 of 3 defined stereocentres
N-(Butoxycarbonyl)-3-({[(4R,5S)-3-(4-carbamimidoylphenyl)-4-hydroxy-4,5-dihydro-1,2-oxazol-5-yl]acetyl}amino)-L-alanine
O=C(O)[C@@H](NC(=O)OCCCC)CNC(=O)C[C@@H]2O\N=C(\c1ccc(C(=[N@H])N)cc1)[C@H]2O
InChI=1S/C20H27N5O7/c1-2-3-8-31-20(30)24-13(19(28)29)10-23-15(26)9-14-17(27)16(25-32-14)11-4-6-12(7-5-11)18(21)22/h4-7,13-14,17,27H,2-3,8-10H2,1H3,(H3,21,22)(H,23,26)(H,24,30)(H,28,29)/t13-,14-,17-/m0/s1
UYJPQBDPRNUSTQ-ZQIUZPCESA-N
CSID:8270770, http://www.chemspider.com/Chemical-Structure.8270770.html (accessed 21:34, Jun 5, 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) = -1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.25 (Adapted Stein & Brown method) Melting Pt (deg C): 304.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.55E-020 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 1031 log Kow used: -1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54564 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Benzyl Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.904E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.34 (KowWin est) Log Kaw used: -24.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1631 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9279 (weeks ) Biowin4 (Primary Survey Model) : 4.3824 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0550 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1483 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): 1.53E-014 Pa (1.15E-016 mm Hg) Log Koa (Koawin est ): 23.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+008 Octanol/air (Koa) model: 8.63E+010 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 = 69.8976 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.836 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 : 1731 Log Koc: 3.238 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.34 (estimated) Volatilization from Water: Henry LC: 3.18E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.903E+023 hours (1.626E+022 days) Half-Life from Model Lake : 4.258E+024 hours (1.774E+023 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 1.35e-009 3.67 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight