Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2,5-Bis{[(benzyloxy)carbonyl]amino}pentanoate
[O-]C(=O)[C@@H](NC(=O)OCc1ccccc1)CCCNC(=O)OCc2ccccc2
InChI=1S/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/p-1/t18-/m0/s1
VBENHRFIEOLOJJ-SFHVURJKSA-M
CSID:5427271, http://www.chemspider.com/Chemical-Structure.5427271.html (accessed 20:11, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.89 (Adapted Stein & Brown method) Melting Pt (deg C): 213.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.57E-011 (Modified Grain method) Subcooled liquid VP: 9.66E-009 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): 15.47 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.259E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -13.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0449 Biowin2 (Non-Linear Model) : 0.9729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6295 (weeks-months) Biowin4 (Primary Survey Model) : 4.0526 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3166 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4024 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): 1.29E-006 Pa (9.66E-009 mm Hg) Log Koa (Koawin est ): 16.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33 Octanol/air (Koa) model: 2.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.4412 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.097E+004 Log Koc: 4.040 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.398E-003 L/mol-sec Kb Half-Life at pH 8: 15.706 years Kb Half-Life at pH 7: 157.059 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 3.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.184E+012 hours (1.327E+011 days) Half-Life from Model Lake : 3.473E+013 hours (1.447E+012 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 3.62e-007 5.19 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.395 8.1e+003 0 Persistence Time: 1.8e+003 hr
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