Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-2-({6-Ammonio-N-[(benzyloxy)carbonyl]-L-norleucyl}amino)-4-methylpentanoate
[O-]C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CCCC[NH3+])CC(C)C
InChI=1S/C20H31N3O5/c1-14(2)12-17(19(25)26)22-18(24)16(10-6-7-11-21)23-20(27)28-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13,21H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/t16-,17-/m0/s1
JZJZOALIBGETEW-IRXDYDNUSA-N
CSID:5731313, http://www.chemspider.com/Chemical-Structure.5731313.html (accessed 15:50, May 18, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.21 (Adapted Stein & Brown method) Melting Pt (deg C): 322.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-014 (Modified Grain method) Subcooled liquid VP: 4.78E-011 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): 60.16 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.807E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -15.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2045 Biowin2 (Non-Linear Model) : 0.9908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6398 (weeks-months) Biowin4 (Primary Survey Model) : 4.1128 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0796 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1608 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): 6.37E-009 Pa (4.78E-011 mm Hg) Log Koa (Koawin est ): 17.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 471 Octanol/air (Koa) model: 6.18E+004 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 = 81.9325 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.567 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 : 5630 Log Koc: 3.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 1.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+014 hours (4.44E+012 days) Half-Life from Model Lake : 1.162E+015 hours (4.843E+013 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 5.02e-006 3.13 1000 Water 22.1 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.0907 8.1e+003 0 Persistence Time: 1.45e+003 hr
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