Try beta.chemspider
- 3 of 3 defined stereocentres
L-alpha-Aspartyl-L-alanyl-N-methyl-L-histidinamide
C[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC)NC(=O)[C@H](CC(=O)O)N
InChI=1S/C14H22N6O5/c1-7(19-13(24)9(15)4-11(21)22)12(23)20-10(14(25)16-2)3-8-5-17-6-18-8/h5-7,9-10H,3-4,15H2,1-2H3,(H,16,25)(H,17,18)(H,19,24)(H,20,23)(H,21,22)/t7-,9-,10-/m0/s1
SXEGOYIYGJMXNB-HGNGGELXSA-N
CSID:19993784, http://www.chemspider.com/Chemical-Structure.19993784.html (accessed 02:04, Apr 25, 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) = -3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.26 (Adapted Stein & Brown method) Melting Pt (deg C): 349.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-020 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 1.383e+005 log Kow used: -3.14 (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: Aliphatic Amines-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.294E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.14 (KowWin est) Log Kaw used: -24.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4905 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5676 (weeks-months) Biowin4 (Primary Survey Model) : 4.3131 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1112 Biowin6 (MITI Non-Linear Model): 0.0196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4468 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): 6.65E-014 Pa (4.99E-016 mm Hg) Log Koa (Koawin est ): 21.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E+007 Octanol/air (Koa) model: 1.26E+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 = 164.8839 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.778 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 : 107.1 Log Koc: 2.030 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.14 (estimated) Volatilization from Water: Henry LC: 3.46E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.185E+023 hours (1.327E+022 days) Half-Life from Model Lake : 3.475E+024 hours (1.448E+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 2.74e-010 1.56 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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