- 3 of 3 defined stereocentres
L-alpha-Glutamyl-N-{(2S)-3-methyl-2-[(4-nitrophenyl)amino]butanoyl}-L-prolinamide
CC(C)[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N)Nc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C21H29N5O7/c1-12(2)18(23-13-5-7-14(8-6-13)26(32)33)20(30)24-19(29)16-4-3-11-25(16)21(31)15(22)9-10-17(27)28/h5-8,12,15-16,18,23H,3-4,9-11,22H2,1-2H3,(H,27,28)(H,24,29,30)/t15-,16-,18-/m0/s1
QVTBYJZQQRTQII-BQFCYCMXSA-N
CSID:119082, http://www.chemspider.com/Chemical-Structure.119082.html (accessed 15:38, Mar 29, 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) = 0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 803.32 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-020 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 35.71 log Kow used: 0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1049e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.829E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.26 (KowWin est) Log Kaw used: -23.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4248 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2052 (months ) Biowin4 (Primary Survey Model) : 3.5965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6188 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1666 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): 3.53E-014 Pa (2.65E-016 mm Hg) Log Koa (Koawin est ): 23.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E+007 Octanol/air (Koa) model: 5.97E+010 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 = 105.3638 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 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 : 3881 Log Koc: 3.589 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: 0.26 (estimated) Volatilization from Water: Henry LC: 1.83E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.888E+021 hours (2.87E+020 days) Half-Life from Model Lake : 7.514E+022 hours (3.131E+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 2.23e-008 2.44 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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