Try beta.chemspider
- 1 of 2 defined stereocentres
N~2~-[(1-{2-[Hydroxy(oxido)-lambda~5~-azanyl]phenyl}-2-[(2-methyl-2-propanyl)oxy]-2-oxoethoxy)carbonyl]-D-asparagine
O=C(N)C[C@H](C(=O)O)NC(=O)OC(c1ccccc1[NH+]([O-])O)C(=O)OC(C)(C)C
InChI=1S/C17H23N3O9/c1-17(2,3)29-15(24)13(9-6-4-5-7-11(9)20(26)27)28-16(25)19-10(14(22)23)8-12(18)21/h4-7,10,13,20,26H,8H2,1-3H3,(H2,18,21)(H,19,25)(H,22,23)/t10-,13?/m1/s1
VNYBDHFKBBAZCC-VUUHIHSGSA-N
CSID:8398948, http://www.chemspider.com/Chemical-Structure.8398948.html (accessed 12:26, Apr 24, 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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.65 (Adapted Stein & Brown method) Melting Pt (deg C): 291.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-019 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 636.3 log Kow used: -0.83 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -23.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9034 Biowin2 (Non-Linear Model) : 0.9789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4774 (weeks-months) Biowin4 (Primary Survey Model) : 4.1115 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1811 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4346 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): 2.37E-014 Pa (1.78E-016 mm Hg) Log Koa (Koawin est ): 22.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+008 Octanol/air (Koa) model: 5.11E+009 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 = 66.9706 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.917 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 : 80.33 Log Koc: 1.905 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.443E-003 L/mol-sec Kb Half-Life at pH 8: 6.378 years Kb Half-Life at pH 7: 63.782 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.83 (estimated) Volatilization from Water: Henry LC: 1.74E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.841E+021 hours (2.851E+020 days) Half-Life from Model Lake : 7.463E+022 hours (3.11E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.62e-008 3.83 1000 Water 46.4 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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