Try beta.chemspider
- 1 of 1 defined stereocentres
N-Acetyl-beta-alanyl-N-(2-{4-[(carboxycarbonyl)amino]phenyl}ethyl)-L-serinamide
CC(=O)NCCC(=O)N[C@@H](CO)C(=O)NCCc1ccc(cc1)NC(=O)C(=O)O
InChI=1S/C18H24N4O7/c1-11(24)19-9-7-15(25)22-14(10-23)16(26)20-8-6-12-2-4-13(5-3-12)21-17(27)18(28)29/h2-5,14,23H,6-10H2,1H3,(H,19,24)(H,20,26)(H,21,27)(H,22,25)(H,28,29)/t14-/m0/s1
VEJGQBPANOYVEN-AWEZNQCLSA-N
CSID:4450419, http://www.chemspider.com/Chemical-Structure.4450419.html (accessed 02:36, May 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) = -2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 817.98 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-024 (Modified Grain method) Subcooled liquid VP: 1.28E-020 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): 1.967e+004 log Kow used: -2.54 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.830E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.54 (KowWin est) Log Kaw used: -29.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6798 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5295 (weeks-months) Biowin4 (Primary Survey Model) : 4.5267 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4705 Biowin6 (MITI Non-Linear Model): 0.1695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7609 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): 1.71E-018 Pa (1.28E-020 mm Hg) Log Koa (Koawin est ): 27.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+012 Octanol/air (Koa) model: 5.75E+014 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 = 110.9748 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 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 : 10 Log Koc: 1.000 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: -2.54 (estimated) Volatilization from Water: Henry LC: 3.01E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.931E+028 hours (1.638E+027 days) Half-Life from Model Lake : 4.288E+029 hours (1.787E+028 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 9.31e-011 2.31 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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