Try beta.chemspider
- 1 of 1 defined stereocentres
N~6~-[(Benzyloxy)carbonyl]-N~6~-isopropyl-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysine
O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCCN(C(=O)OCc1ccccc1)C(C)C
InChI=1S/C22H34N2O6/c1-16(2)24(21(28)29-15-17-11-7-6-8-12-17)14-10-9-13-18(19(25)26)23-20(27)30-22(3,4)5/h6-8,11-12,16,18H,9-10,13-15H2,1-5H3,(H,23,27)(H,25,26)/t18-/m0/s1
SCMKUYJJYHUAJP-SFHVURJKSA-N
CSID:5731089, http://www.chemspider.com/Chemical-Structure.5731089.html (accessed 03:32, Jul 6, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.96 (Adapted Stein & Brown method) Melting Pt (deg C): 188.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 6.21E-008 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): 0.6337 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.053E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -11.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7223 Biowin2 (Non-Linear Model) : 0.4370 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3465 (weeks-months) Biowin4 (Primary Survey Model) : 3.8624 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2993 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2033 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): 8.28E-006 Pa (6.21E-008 mm Hg) Log Koa (Koawin est ): 16.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 4.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9123 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7753 Log Koc: 3.889 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: 4456.467 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: 4.61 (estimated) Volatilization from Water: Henry LC: 5.47E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.2E+010 hours (9.167E+008 days) Half-Life from Model Lake : 2.4E+011 hours (1E+010 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 6.99e-006 4.51 1000 Water 9.69 900 1000 Soil 81 1.8e+003 1000 Sediment 9.33 8.1e+003 0 Persistence Time: 2.03e+003 hr
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